(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid

C20H30O3 — CID 170371488

IUPAC(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid
SMILESCCCCCC(O)C/C=C/C=C/C#C/C=C/CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h6-9,11,14,19,21H,2-3,10,12-13,15-18H2,1H3,(H,22,23)/b8-6+,9-7+,14-11+
InChIKeyWZZFXSRIMBVYCD-SBGISUSISA-N
MW318.46 g/mol
LogP4.63
Rot. Bonds12

About (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid

(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid (PubChem CID 170371488) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid.

Molecular Properties

Compound Name(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid
PubChem CID170371488
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid
SMILESCCCCCC(O)C/C=C/C=C/C#C/C=C/CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h6-9,11,14,19,21H,2-3,10,12-13,15-18H2,1H3,(H,22,23)/b8-6+,9-7+,14-11+
InChIKeyWZZFXSRIMBVYCD-SBGISUSISA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-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)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
CID 125496148

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid?
The IUPAC name of (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid (CID 170371488) is (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid.
What is the SMILES notation for (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid?
The canonical SMILES for (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid is CCCCCC(O)C/C=C/C=C/C#C/C=C/CCCCC(=O)O.
What is the InChIKey of (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid?
The InChIKey is WZZFXSRIMBVYCD-SBGISUSISA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h6-9,11,14,19,21H,2-3,10,12-13,15-18H2,1H3,(H,22,23)/b8-6+,9-7+,14-11+.
What are the key properties of (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid?
(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid is sourced from PubChem (CID 170371488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).