heptacos-10-yn-9-ol

C27H52O — CID 11058298

IUPACheptacos-10-yn-9-ol
SMILESCCCCCCCCCCCCCCCCC#CC(O)CCCCCCCC
InChIInChI=1S/C27H52O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h27-28H,3-23,25H2,1-2H3
InChIKeyCPTWWWMMBSQZOJ-UHFFFAOYSA-N
MW392.71 g/mol
LogP8.97
Rot. Bonds21

About heptacos-10-yn-9-ol

heptacos-10-yn-9-ol (PubChem CID 11058298) has the molecular formula C27H52O and a molecular weight of 392.71 g/mol. Its IUPAC name is heptacos-10-yn-9-ol.

Molecular Properties

Compound Nameheptacos-10-yn-9-ol
PubChem CID11058298
Molecular FormulaC27H52O
Molecular Weight392.71 g/mol
Exact Mass392.40
IUPAC Nameheptacos-10-yn-9-ol
SMILESCCCCCCCCCCCCCCCCC#CC(O)CCCCCCCC
InChIInChI=1S/C27H52O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h27-28H,3-23,25H2,1-2H3
InChIKeyCPTWWWMMBSQZOJ-UHFFFAOYSA-N
XLogP8.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
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Frequently Asked Questions

What is the IUPAC name of heptacos-10-yn-9-ol?
The IUPAC name of heptacos-10-yn-9-ol (CID 11058298) is heptacos-10-yn-9-ol.
What is the SMILES notation for heptacos-10-yn-9-ol?
The canonical SMILES for heptacos-10-yn-9-ol is CCCCCCCCCCCCCCCCC#CC(O)CCCCCCCC.
What is the InChIKey of heptacos-10-yn-9-ol?
The InChIKey is CPTWWWMMBSQZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h27-28H,3-23,25H2,1-2H3.
What are the key properties of heptacos-10-yn-9-ol?
heptacos-10-yn-9-ol has a molecular weight of 392.71 g/mol, XLogP of 8.97, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacos-10-yn-9-ol is sourced from PubChem (CID 11058298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).