5-Hexen-1-ol

Details

• Internal ID: 936e1c07-5f00-4c3e-9df0-fb7f1a36b4f1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: hex-5-en-1-ol
• SMILES (Canonical): C=CCCCCO
• SMILES (Isomeric): C=CCCCCO
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
• InChI Key: UIZVMOZAXAMASY-UHFFFAOYSA-N
• Popularity: 120 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O
• Molecular Weight: 100.16 g/mol
• Exact Mass: 100.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.40

Synonyms

• 821-41-0
• Hex-5-en-1-ol
• 1-Hexen-6-ol
• 5-Hexenol
• 5-Hexene-1-ol
• MFCD00002981
• 57PD1RF6G7
• 5-Hexen-1-ol, 98%
• UNII-57PD1RF6G7
• 5-hexanol
• EINECS 212-477-4
• 6-hydroxy-1-hexene
• hex-1-en-6-ol
• AI3-34797
• 5-HEXENOL [FHFI]
• 1-HEXENE-6-OL
• SCHEMBL41920
• HO(CH2)4CH=CH2
• DTXSID2074950
• FEMA NO. 4351
• BCP03575
• AKOS009156957
• CS-W013711
• HY-W012995
• BP-31163
• MS-20464
• SY020861
• AM20100796
• BB 0262329
• FT-0620445
• H0653
• EN300-98901
• A840257
• Q-200543
• Q27261513
• InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	87.00%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.42%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.71%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.01%	96.09%

Plants that contains it

• Thymus vulgaris

Cross-Links

• PubChem: 69963
• LOTUS: LTS0164061
• wikiData: Q27261513