3-methylpentadec-1-yn-1-ol

C16H30O — CID 139366879

IUPAC3-methylpentadec-1-yn-1-ol
SMILESCCCCCCCCCCCCC(C)C#CO
InChIInChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17/h16-17H,3-13H2,1-2H3
InChIKeyKHLGVTKNZLFENC-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.27
Rot. Bonds11

About 3-methylpentadec-1-yn-1-ol

3-methylpentadec-1-yn-1-ol (PubChem CID 139366879) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 3-methylpentadec-1-yn-1-ol.

Molecular Properties

Compound Name3-methylpentadec-1-yn-1-ol
PubChem CID139366879
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name3-methylpentadec-1-yn-1-ol
SMILESCCCCCCCCCCCCC(C)C#CO
InChIInChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17/h16-17H,3-13H2,1-2H3
InChIKeyKHLGVTKNZLFENC-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.27
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 3-methylpentadec-1-yn-1-ol?
The IUPAC name of 3-methylpentadec-1-yn-1-ol (CID 139366879) is 3-methylpentadec-1-yn-1-ol.
What is the SMILES notation for 3-methylpentadec-1-yn-1-ol?
The canonical SMILES for 3-methylpentadec-1-yn-1-ol is CCCCCCCCCCCCC(C)C#CO.
What is the InChIKey of 3-methylpentadec-1-yn-1-ol?
The InChIKey is KHLGVTKNZLFENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17/h16-17H,3-13H2,1-2H3.
What are the key properties of 3-methylpentadec-1-yn-1-ol?
3-methylpentadec-1-yn-1-ol has a molecular weight of 238.41 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentadec-1-yn-1-ol is sourced from PubChem (CID 139366879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).