hexadec-5-ynoic acid

C16H28O2 — CID 15958429

IUPAChexadec-5-ynoic acid
SMILESCCCCCCCCCCC#CCCCC(=O)O
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-10,13-15H2,1H3,(H,17,18)
InChIKeyXDPHRZGPXHHHCG-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.78
Rot. Bonds11

About hexadec-5-ynoic acid

hexadec-5-ynoic acid (PubChem CID 15958429) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is hexadec-5-ynoic acid.

Molecular Properties

Compound Namehexadec-5-ynoic acid
PubChem CID15958429
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namehexadec-5-ynoic acid
SMILESCCCCCCCCCCC#CCCCC(=O)O
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-10,13-15H2,1H3,(H,17,18)
InChIKeyXDPHRZGPXHHHCG-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.78
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-5-ynoic acid 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

dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dodec-6-ynoic acid
CID 5312609
icosa-5,11,14-triynoic acid
CID 3082413
octadeca-4,8-diynoic acid
CID 5312650
octadeca-9,12-diynoic acid
CID 1931
octadeca-6,9,12-triynoic acid
CID 5312682
hentriaconta-12,14-diynoic acid
CID 134916943
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666

Frequently Asked Questions

What is the IUPAC name of hexadec-5-ynoic acid?
The IUPAC name of hexadec-5-ynoic acid (CID 15958429) is hexadec-5-ynoic acid.
What is the SMILES notation for hexadec-5-ynoic acid?
The canonical SMILES for hexadec-5-ynoic acid is CCCCCCCCCCC#CCCCC(=O)O.
What is the InChIKey of hexadec-5-ynoic acid?
The InChIKey is XDPHRZGPXHHHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-10,13-15H2,1H3,(H,17,18).
What are the key properties of hexadec-5-ynoic acid?
hexadec-5-ynoic acid has a molecular weight of 252.40 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-5-ynoic acid is sourced from PubChem (CID 15958429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).