9,12-dihydroxyhexadec-7-en-10-ynoic acid

C16H26O4 — CID 74318834

IUPAC9,12-dihydroxyhexadec-7-en-10-ynoic acid
SMILESCCCCC(O)C#CC(O)C=CCCCCCC(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)
InChIKeyIJBTXFFPFVNDAG-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.49
Rot. Bonds10

About 9,12-dihydroxyhexadec-7-en-10-ynoic acid

9,12-dihydroxyhexadec-7-en-10-ynoic acid (PubChem CID 74318834) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 9,12-dihydroxyhexadec-7-en-10-ynoic acid.

Molecular Properties

Compound Name9,12-dihydroxyhexadec-7-en-10-ynoic acid
PubChem CID74318834
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name9,12-dihydroxyhexadec-7-en-10-ynoic acid
SMILESCCCCC(O)C#CC(O)C=CCCCCCC(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)
InChIKeyIJBTXFFPFVNDAG-UHFFFAOYSA-N
XLogP2.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,12-dihydroxyhexadec-7-en-10-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

(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
CID 162935480
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
CID 125496148
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E,11R)-11-hydroxytridec-9-enoic acid
CID 162884885
(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
CID 54091133
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
9-methylnonadec-10-enoic acid
CID 57288184

Frequently Asked Questions

What is the IUPAC name of 9,12-dihydroxyhexadec-7-en-10-ynoic acid?
The IUPAC name of 9,12-dihydroxyhexadec-7-en-10-ynoic acid (CID 74318834) is 9,12-dihydroxyhexadec-7-en-10-ynoic acid.
What is the SMILES notation for 9,12-dihydroxyhexadec-7-en-10-ynoic acid?
The canonical SMILES for 9,12-dihydroxyhexadec-7-en-10-ynoic acid is CCCCC(O)C#CC(O)C=CCCCCCC(=O)O.
What is the InChIKey of 9,12-dihydroxyhexadec-7-en-10-ynoic acid?
The InChIKey is IJBTXFFPFVNDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20).
What are the key properties of 9,12-dihydroxyhexadec-7-en-10-ynoic acid?
9,12-dihydroxyhexadec-7-en-10-ynoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dihydroxyhexadec-7-en-10-ynoic acid is sourced from PubChem (CID 74318834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).