heptadec-1-yn-1-ol

C17H32O — CID 87109060

IUPACheptadec-1-yn-1-ol
SMILESCCCCCCCCCCCCCCCC#CO
InChIInChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-15H2,1H3
InChIKeyYKHSGMHMARIHLU-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.80
Rot. Bonds13

About heptadec-1-yn-1-ol

heptadec-1-yn-1-ol (PubChem CID 87109060) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is heptadec-1-yn-1-ol.

Molecular Properties

Compound Nameheptadec-1-yn-1-ol
PubChem CID87109060
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Nameheptadec-1-yn-1-ol
SMILESCCCCCCCCCCCCCCCC#CO
InChIInChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-15H2,1H3
InChIKeyYKHSGMHMARIHLU-UHFFFAOYSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of heptadec-1-yn-1-ol?
The IUPAC name of heptadec-1-yn-1-ol (CID 87109060) is heptadec-1-yn-1-ol.
What is the SMILES notation for heptadec-1-yn-1-ol?
The canonical SMILES for heptadec-1-yn-1-ol is CCCCCCCCCCCCCCCC#CO.
What is the InChIKey of heptadec-1-yn-1-ol?
The InChIKey is YKHSGMHMARIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-15H2,1H3.
What are the key properties of heptadec-1-yn-1-ol?
heptadec-1-yn-1-ol has a molecular weight of 252.44 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-1-yn-1-ol is sourced from PubChem (CID 87109060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).