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3-Hexen-1-ol

PubChem CID: 10993

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Compound Synonyms Hex-3-en-1-ol, 3-Hexen-1-ol, (e)-3-hexenol, gamma-Hexenol, DTXSID3047217, AKOS025243595, SB83963, SY106500, DB-315441
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 7.0
Description Hex-3-en-1-al, also known as 3-hexen-1-ol or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Hex-3-en-1-al is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-3-en-1-al can be found in burdock, which makes hex-3-en-1-al a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 48.1
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hex-3-en-1-ol
Prediction Hob 1.0
Class Fatty Acyls
Xlogp 1.3
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohols
Molecular Formula C6H12O
Prediction Swissadme 0.0
Inchi Key UFLHIIWVXFIJGU-UHFFFAOYSA-N
Fcsp3 0.6666666666666666
Logs -0.859
Rotatable Bond Count 3.0
Logd 1.107
Synonyms 3-Hexen-1-ol, 3-Hexenol, (Z)-3-Hexeno1, 3-Hexen-1-ol, (e)-isomer, 3-Hexen-1-ol, (Z)-isomer, cis-3-Hexen-1-ol, cis-3-Hexenol
Compound Name 3-Hexen-1-ol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 100.089
Formal Charge 0.0
Monoisotopic Mass 100.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 100.16
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Esol -1.0882982
Inchi InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
Smiles CCC=CCCO
Nring 0.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Fatty alcohols