hexadec-1-yn-1-ol

C16H30O — CID 22348650

IUPAChexadec-1-yn-1-ol
SMILESCCCCCCCCCCCCCCC#CO
InChIInChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-14H2,1H3
InChIKeyUFOMILNBBJFGAC-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.41
Rot. Bonds12

About hexadec-1-yn-1-ol

hexadec-1-yn-1-ol (PubChem CID 22348650) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is hexadec-1-yn-1-ol.

Molecular Properties

Compound Namehexadec-1-yn-1-ol
PubChem CID22348650
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Namehexadec-1-yn-1-ol
SMILESCCCCCCCCCCCCCCC#CO
InChIInChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-14H2,1H3
InChIKeyUFOMILNBBJFGAC-UHFFFAOYSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.41
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'}

Analyze hexadec-1-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadec-1-yn-1-ol?
The IUPAC name of hexadec-1-yn-1-ol (CID 22348650) is hexadec-1-yn-1-ol.
What is the SMILES notation for hexadec-1-yn-1-ol?
The canonical SMILES for hexadec-1-yn-1-ol is CCCCCCCCCCCCCCC#CO.
What is the InChIKey of hexadec-1-yn-1-ol?
The InChIKey is UFOMILNBBJFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-14H2,1H3.
What are the key properties of hexadec-1-yn-1-ol?
hexadec-1-yn-1-ol has a molecular weight of 238.41 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-yn-1-ol is sourced from PubChem (CID 22348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).