12-icos-13-enoyloxydodecanoic acid

C32H60O4 — CID 166098152

IUPAC12-icos-13-enoyloxydodecanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(35)36-30-27-24-21-18-15-16-19-22-25-28-31(33)34/h7-8H,2-6,9-30H2,1H3,(H,33,34)
InChIKeyTWJHGZMLFXVMIY-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.33
Rot. Bonds29

About 12-icos-13-enoyloxydodecanoic acid

12-icos-13-enoyloxydodecanoic acid (PubChem CID 166098152) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 12-icos-13-enoyloxydodecanoic acid.

Molecular Properties

Compound Name12-icos-13-enoyloxydodecanoic acid
PubChem CID166098152
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name12-icos-13-enoyloxydodecanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(35)36-30-27-24-21-18-15-16-19-22-25-28-31(33)34/h7-8H,2-6,9-30H2,1H3,(H,33,34)
InChIKeyTWJHGZMLFXVMIY-UHFFFAOYSA-N
XLogP10.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-icos-13-enoyloxydodecanoic 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

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 12-icos-13-enoyloxydodecanoic acid?
The IUPAC name of 12-icos-13-enoyloxydodecanoic acid (CID 166098152) is 12-icos-13-enoyloxydodecanoic acid.
What is the SMILES notation for 12-icos-13-enoyloxydodecanoic acid?
The canonical SMILES for 12-icos-13-enoyloxydodecanoic acid is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-icos-13-enoyloxydodecanoic acid?
The InChIKey is TWJHGZMLFXVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(35)36-30-27-24-21-18-15-16-19-22-25-28-31(33)34/h7-8H,2-6,9-30H2,1H3,(H,33,34).
What are the key properties of 12-icos-13-enoyloxydodecanoic acid?
12-icos-13-enoyloxydodecanoic acid has a molecular weight of 508.83 g/mol, XLogP of 10.33, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-icos-13-enoyloxydodecanoic acid is sourced from PubChem (CID 166098152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).