3-octadec-9-enylpentane-1,5-diol

C23H46O2 — CID 91381537

IUPAC3-octadec-9-enylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCC(CCO)CCO
InChIInChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,23-25H,2-8,11-22H2,1H3
InChIKeyQAXXMWHFMQKBNH-UHFFFAOYSA-N
MW354.62 g/mol
LogP6.80
Rot. Bonds20

About 3-octadec-9-enylpentane-1,5-diol

3-octadec-9-enylpentane-1,5-diol (PubChem CID 91381537) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 3-octadec-9-enylpentane-1,5-diol.

Molecular Properties

Compound Name3-octadec-9-enylpentane-1,5-diol
PubChem CID91381537
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name3-octadec-9-enylpentane-1,5-diol
SMILESCCCCCCCCC=CCCCCCCCCC(CCO)CCO
InChIInChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,23-25H,2-8,11-22H2,1H3
InChIKeyQAXXMWHFMQKBNH-UHFFFAOYSA-N
XLogP6.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethyldocos-10-ene
CID 91389222
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
3-octyldodecane-1,12-diol
CID 141481121
13-propylhenicos-9-ene
CID 175294626
(E)-5,22-diethylhexacos-11-ene
CID 173194569
3-propyloctan-1-ol
CID 22492569

Frequently Asked Questions

What is the IUPAC name of 3-octadec-9-enylpentane-1,5-diol?
The IUPAC name of 3-octadec-9-enylpentane-1,5-diol (CID 91381537) is 3-octadec-9-enylpentane-1,5-diol.
What is the SMILES notation for 3-octadec-9-enylpentane-1,5-diol?
The canonical SMILES for 3-octadec-9-enylpentane-1,5-diol is CCCCCCCCC=CCCCCCCCCC(CCO)CCO.
What is the InChIKey of 3-octadec-9-enylpentane-1,5-diol?
The InChIKey is QAXXMWHFMQKBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,23-25H,2-8,11-22H2,1H3.
What are the key properties of 3-octadec-9-enylpentane-1,5-diol?
3-octadec-9-enylpentane-1,5-diol has a molecular weight of 354.62 g/mol, XLogP of 6.80, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-enylpentane-1,5-diol is sourced from PubChem (CID 91381537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).