3-ethenylheptane-2,3-diol

C9H18O2 — CID 14869931

IUPAC3-ethenylheptane-2,3-diol
SMILESC=CC(O)(CCCC)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h5,8,10-11H,2,4,6-7H2,1,3H3
InChIKeyZNSUUHPIHCPQJI-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.47
Rot. Bonds5

About 3-ethenylheptane-2,3-diol

3-ethenylheptane-2,3-diol (PubChem CID 14869931) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-ethenylheptane-2,3-diol.

Molecular Properties

Compound Name3-ethenylheptane-2,3-diol
PubChem CID14869931
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-ethenylheptane-2,3-diol
SMILESC=CC(O)(CCCC)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h5,8,10-11H,2,4,6-7H2,1,3H3
InChIKeyZNSUUHPIHCPQJI-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-7-octene-2,3,6-triol
CID 15241411
4-Ethyloct-1-en-3-ol
CID 93920
(3R,6S)-2,6-dimethyloct-7-ene-2,3,6-triol
CID 10856240
(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
CID 162957304
(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
CID 162957305
(3R,4R)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 162979485
(3S,4S)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 163189878
(s)-2-Methyl-hept-6-ene-1,2-diol
CID 11062507
2-Methyl-6-hepten-1,2-diol
CID 13976451
6-Ethenyltetradecane-6,7-diol
CID 57132436
(3r,6r)-2,6-Dimethyloct-7-ene-2,3,6-triol
CID 86311185
4-Ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 14413713

Frequently Asked Questions

What is the IUPAC name of 3-ethenylheptane-2,3-diol?
The IUPAC name of 3-ethenylheptane-2,3-diol (CID 14869931) is 3-ethenylheptane-2,3-diol.
What is the SMILES notation for 3-ethenylheptane-2,3-diol?
The canonical SMILES for 3-ethenylheptane-2,3-diol is C=CC(O)(CCCC)C(C)O.
What is the InChIKey of 3-ethenylheptane-2,3-diol?
The InChIKey is ZNSUUHPIHCPQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h5,8,10-11H,2,4,6-7H2,1,3H3.
What are the key properties of 3-ethenylheptane-2,3-diol?
3-ethenylheptane-2,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylheptane-2,3-diol is sourced from PubChem (CID 14869931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).