2,4,4-Trimethyl-1-pentene

Details

• Internal ID: 1453f78c-f5e3-4a21-8545-bd70e387cb25
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 2,4,4-trimethylpent-1-ene
• SMILES (Canonical): CC(=C)CC(C)(C)C
• SMILES (Isomeric): CC(=C)CC(C)(C)C
• InChI: InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
• InChI Key: FXNDIJDIPNCZQJ-UHFFFAOYSA-N
• Popularity: 555 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆
• Molecular Weight: 112.21 g/mol
• Exact Mass: 112.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2,4,4-TRIMETHYL-1-PENTENE
• 107-39-1
• 2,4,4-Trimethylpent-1-ene
• 1-Pentene, 2,4,4-trimethyl-
• 2,2,4-Trimethyl-4-pentene
• 1-Methyl-1-neopentylethylene
• NSC-8701
• 2,4,4-trimethylpentene-1
• N69L73ADVF
• DTXSID4026765
• NSC-73942
• DTXCID806765
• alpha-Diisobutylene
• RefChem:908678
• 2,4,4,-trimethyl-1-pentene
• 203-486-4
• 25167-70-8
• Diisobutene
• 2,4,4-TRIMETHYLPENTENE
• MFCD00008855
• 2,4-Trimethyl-1-pentene
• 2,4-Trimethyl-4-pentene
• 1-Pentene,4,4-trimethyl-
• HSDB 1442
• EINECS 203-486-4
• NSC 73942
• UNII-N69L73ADVF
• BRN 1098309
• a-Diisobutylene
• AI3-30049
• 1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; NSC 73942; NSC 8701
• Diisobutylene (DIB)
• DSSTox_CID_6765
• Isooctene(7ci,8ci,9ci)
• DSSTox_RID_78589
• TMP-1
• DSSTox_GSID_27851
• SCHEMBL97535
• 4-01-00-00892 (Beilstein Handbook Reference)
• 2,4,4 trimethyl-1-pentene
• 2,4,4-trimethyl-pentene-1
• SCHEMBL5043510
• SCHEMBL9115850
• SCHEMBL9297319
• SCHEMBL9790150
• CHEMBL3186786
• NSC8701
• NSC73942
• (tert-C4H9)CH2C(CH3)=CH2
• Tox21_200435
• Tox21_202554
• 2,4,4-Trimethyl-1-pentene, 96%
• 2,4,4-Trimethyl-1-pentene, 99%
• AKOS015903731
• NCGC00166004-01
• NCGC00166004-02
• NCGC00257989-01
• NCGC00260103-01
• CAS-107-39-1
• FD167014
• LS-13500
• CAS-25167-70-8
• 2,4,4-TRIMETHYL-1-PENTENE [HSDB]
• NS00005687
• T0665
• D92377
• Q3030100
• InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H
• Diisobutylene, technical, >=90% (3 parts 2,4,4-trimethyl-1-pentene + 1 part 2,4,4-trimethyl-2-pentene, GC)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.8214	82.14%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4364	43.64%
OATP2B1 inhibitior	-	0.8703	87.03%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9338	93.38%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.9590	95.90%
CYP3A4 substrate	-	0.7150	71.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.7407	74.07%
CYP2C9 inhibition	-	0.8436	84.36%
CYP2C19 inhibition	-	0.8509	85.09%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.8797	87.97%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.6643	66.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6583	65.83%
Carcinogenicity (trinary)	Warning	0.6538	65.38%
Eye corrosion	+	0.9136	91.36%
Eye irritation	+	0.9847	98.47%
Skin irritation	+	0.7474	74.74%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7774	77.74%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	+	0.9249	92.49%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	+	0.7838	78.38%
Nephrotoxicity	+	0.6883	68.83%
Acute Oral Toxicity (c)	III	0.7725	77.25%
Estrogen receptor binding	-	0.9401	94.01%
Androgen receptor binding	-	0.9490	94.90%
Thyroid receptor binding	-	0.8400	84.00%
Glucocorticoid receptor binding	-	0.9476	94.76%
Aromatase binding	-	0.8657	86.57%
PPAR gamma	-	0.9240	92.40%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9658	96.58%

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	86.71%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.98%	96.09%

Plants that contains it

• Codonopsis pilosula

Cross-Links

• PubChem: 7868
• NPASS: NPC10183