5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid

C36H68O4 — CID 126456528

IUPAC5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-
InChIKeyFQZBGGYKEFIGPO-MSUUIHNZSA-N
MW564.94 g/mol
LogP11.89
Rot. Bonds32

About 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid

5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid (PubChem CID 126456528) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
PubChem CID126456528
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-
InChIKeyFQZBGGYKEFIGPO-MSUUIHNZSA-N
XLogP11.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.89
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 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid?
The IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid (CID 126456528) is 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid.
What is the SMILES notation for 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid?
The canonical SMILES for 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid?
The InChIKey is FQZBGGYKEFIGPO-MSUUIHNZSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-.
What are the key properties of 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid?
5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid has a molecular weight of 564.94 g/mol, XLogP of 11.89, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid is sourced from PubChem (CID 126456528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).