hexadec-12-yne-1,11,14-triol

C16H30O3 — CID 177314687

IUPAChexadec-12-yne-1,11,14-triol
SMILESCCC(O)C#CC(O)CCCCCCCCCCO
InChIInChI=1S/C16H30O3/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-19H,2-11,14H2,1H3
InChIKeyHIBLFYMZEKRVHA-UHFFFAOYSA-N
MW270.41 g/mol
LogP2.62
Rot. Bonds11

About hexadec-12-yne-1,11,14-triol

hexadec-12-yne-1,11,14-triol (PubChem CID 177314687) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is hexadec-12-yne-1,11,14-triol.

Molecular Properties

Compound Namehexadec-12-yne-1,11,14-triol
PubChem CID177314687
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namehexadec-12-yne-1,11,14-triol
SMILESCCC(O)C#CC(O)CCCCCCCCCCO
InChIInChI=1S/C16H30O3/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-19H,2-11,14H2,1H3
InChIKeyHIBLFYMZEKRVHA-UHFFFAOYSA-N
XLogP2.62
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadec-12-yne-1,11,14-triol with MolForge

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

Launch Full Analysis

Related Compounds

16-aminohexadec-4-yne-3,6-diol
CID 177314650
icosane-1,18-diol
CID 87114916
undecane-1,9-diol
CID 56629636
decane-1,8-diol
CID 160857478
octane-1,6-diol
CID 159745348
oct-5-yne-1,4-diol
CID 23328891
icosane-1,9-diol
CID 22758044
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,11-diol
CID 56976881

Frequently Asked Questions

What is the IUPAC name of hexadec-12-yne-1,11,14-triol?
The IUPAC name of hexadec-12-yne-1,11,14-triol (CID 177314687) is hexadec-12-yne-1,11,14-triol.
What is the SMILES notation for hexadec-12-yne-1,11,14-triol?
The canonical SMILES for hexadec-12-yne-1,11,14-triol is CCC(O)C#CC(O)CCCCCCCCCCO.
What is the InChIKey of hexadec-12-yne-1,11,14-triol?
The InChIKey is HIBLFYMZEKRVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-19H,2-11,14H2,1H3.
What are the key properties of hexadec-12-yne-1,11,14-triol?
hexadec-12-yne-1,11,14-triol has a molecular weight of 270.41 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-12-yne-1,11,14-triol is sourced from PubChem (CID 177314687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).