2-Methyl-3-buten-2-OL

Details

• Internal ID: c29232a5-3c9c-4d06-9c69-097a832d6079
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-methylbut-3-en-2-ol
• SMILES (Canonical): CC(C)(C=C)O
• SMILES (Isomeric): CC(C)(C=C)O
• InChI: InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
• InChI Key: HNVRRHSXBLFLIG-UHFFFAOYSA-N
• Popularity: 509 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O
• Molecular Weight: 86.13 g/mol
• Exact Mass: 86.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 115-18-4
• 2-Methylbut-3-en-2-ol
• Methylbutenol
• 3-Buten-2-ol, 2-methyl-
• 1,1-Dimethylallyl alcohol
• 3-Hydroxy-3-methyl-1-butene
• 3-Hydroxy-3-methylbutene
• Dimethylvinylcarbinol
• Dimethylvinylmethanol
• Vinyldimethylcarbinol
• isoprenyl alcohol
• 3-Methyl-1-buten-3-ol
• 1,1-Dimethyl-2-propenol
• 2-Methyl-3-butene-2-ol
• 2-Methyl-2-hydroxy-3-butene
• 1,1-Dimethylallyl alchol
• 2-Methyl-3-buten-2-yl alcohol
• alpha,alpha-Dimethylallyl alcohol
• 1,1-Dimethyl-2-propanol
• 3-Methyl-buten-(1)-ol-(3)
• CH2=CHC(CH3)2OH
• NSC 15977
• 2-Methyl but-3-ene-2-ol
• 1-Buten-3-ol, 3-methyl-
• EINECS 204-068-4
• .alpha.,.alpha.-Dimethylallyl alcohol
• 3-Methyl-1-butene-3-ol
• 2-methyl-but-3-en-2-ol
• BRN 1698263
• UNII-SH64HE46L9
• 3-Methyl-buten-(1)-ol-(3) [German]
• 3-hydroxy-3-methylbut-1-ene
• AI3-23122
• SH64HE46L9
• 1,1-Dimethyl-2-propen-1-ol
• DTXSID3047471
• NSC-15977
• 3-Butyn-2-ol, 2-methyl- (8CI,9CI)
• EC 204-068-4
• 4-01-00-02132 (Beilstein Handbook Reference)
• dimethyl vinyl carbinol
• MFCD00004470
• 2-vinyl-2-propanol
• 3-methyl-buten-3-ol
• 1-dimethyl-2-propenol
• 1-dimethylallyl alcohol
• MBL (CHRIS Code)
• 3-methylbut-1-en-3-ol
• 2-methylbut-3-ene-2-ol
• 3-methyl-but-1-en-3-ol
• 1, 1-Dimethyl-2-propenol
• 1, 1-Dimethylallyl alcohol
• 3-methyl-3-hydroxybut-1-ene
• CHEMBL4245903
• DTXCID1027471
• 1,1-Dimethyl-2-propenyl alcoho
• 1,1-dimethyl-2-propenyl alcohol
• AMY3791
• CHEBI:132752
• 2-Methyl-3-buten-2-ol, 98%
• NSC15977
• HYDROXY-3-METHYLBUTENE, 3-
• Tox21_303823
• STL570064
• 2-Methyl-3-buten-2-ol, >=98%
• AKOS009156785
• BUT-3-EN-2-OL, 2-METHYL-
• SB83756
• NCGC00357265-01
• 2 - methylbut - 3 - en - 2 - ol
• CAS-115-18-4
• LS-47240
• 2-Methyl-3-buten-2-ol, analytical standard
• FT-0612937
• M0178
• EN300-84043
• C21402
• Q209432
• InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.7294	72.94%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4817	48.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.7535	75.35%
CYP2C9 substrate	-	0.6221	62.21%
CYP2D6 substrate	-	0.7891	78.91%
CYP3A4 inhibition	-	0.8614	86.14%
CYP2C9 inhibition	-	0.8528	85.28%
CYP2C19 inhibition	-	0.7677	76.77%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8361	83.61%
CYP2C8 inhibition	-	0.9860	98.60%
CYP inhibitory promiscuity	-	0.8922	89.22%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6583	65.83%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	+	0.9443	94.43%
Eye irritation	+	0.9793	97.93%
Skin irritation	+	0.8648	86.48%
Skin corrosion	+	0.6419	64.19%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7020	70.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.5107	51.07%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8821	88.21%
Nephrotoxicity	+	0.6001	60.01%
Acute Oral Toxicity (c)	III	0.8769	87.69%
Estrogen receptor binding	-	0.8415	84.15%
Androgen receptor binding	-	0.9293	92.93%
Thyroid receptor binding	-	0.8100	81.00%
Glucocorticoid receptor binding	-	0.8791	87.91%
Aromatase binding	-	0.9403	94.03%
PPAR gamma	-	0.8781	87.81%
Honey bee toxicity	-	0.8672	86.72%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4215	42.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.86%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	80.84%	99.43%

Plants that contains it

• Achillea ageratum
• Alkanna cappadocica
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Ananas comosus
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Artemisia rupestris subsp. rupestris
• Atalantia racemosa
• Buddleja cordata
• Cananga odorata
• Cichorium endivia
• Cinnamomum sieboldii
• Crambe tatarica
• Diospyros eriantha
• Fritillaria monantha
• Glehnia littoralis
• Hoffmannia strigillosa
• Humulus lupulus
• Lippia multiflora
• Millettia erythrocalyx
• Myrsine lancifolia
• Ononis vaginalis
• Pteris semipinnata
• Rhodiola crenulata
• Salvia hispanica
• Saposhnikovia divaricata
• Scorzonera pseudodivaricata
• Stenocereus griseus
• Syncarpia hillii
• Trachyspermum ammi
• Uvaria chamae
• Vaccinium macrocarpon
• Vitis vinifera
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium
• Zingiber mioga

Cross-Links

• PubChem: 8257
• NPASS: NPC65611
• LOTUS: LTS0183618
• wikiData: Q209432