5-butylpentadec-6-yn-5-ol

C19H36O — CID 10978864

IUPAC5-butylpentadec-6-yn-5-ol
SMILESCCCCCCCCC#CC(O)(CCCC)CCCC
InChIInChI=1S/C19H36O/c1-4-7-10-11-12-13-14-15-18-19(20,16-8-5-2)17-9-6-3/h20H,4-14,16-17H2,1-3H3
InChIKeyINXFSNQGJLATRA-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.85
Rot. Bonds12

About 5-butylpentadec-6-yn-5-ol

5-butylpentadec-6-yn-5-ol (PubChem CID 10978864) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 5-butylpentadec-6-yn-5-ol.

Molecular Properties

Compound Name5-butylpentadec-6-yn-5-ol
PubChem CID10978864
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name5-butylpentadec-6-yn-5-ol
SMILESCCCCCCCCC#CC(O)(CCCC)CCCC
InChIInChI=1S/C19H36O/c1-4-7-10-11-12-13-14-15-18-19(20,16-8-5-2)17-9-6-3/h20H,4-14,16-17H2,1-3H3
InChIKeyINXFSNQGJLATRA-UHFFFAOYSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.85
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 5-butylpentadec-6-yn-5-ol?
The IUPAC name of 5-butylpentadec-6-yn-5-ol (CID 10978864) is 5-butylpentadec-6-yn-5-ol.
What is the SMILES notation for 5-butylpentadec-6-yn-5-ol?
The canonical SMILES for 5-butylpentadec-6-yn-5-ol is CCCCCCCCC#CC(O)(CCCC)CCCC.
What is the InChIKey of 5-butylpentadec-6-yn-5-ol?
The InChIKey is INXFSNQGJLATRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-4-7-10-11-12-13-14-15-18-19(20,16-8-5-2)17-9-6-3/h20H,4-14,16-17H2,1-3H3.
What are the key properties of 5-butylpentadec-6-yn-5-ol?
5-butylpentadec-6-yn-5-ol has a molecular weight of 280.50 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylpentadec-6-yn-5-ol is sourced from PubChem (CID 10978864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).