(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid

C36H66O4 — CID 138268282

IUPAC(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-22-26-30-34(31-27-23-21-24-28-32-35(37)38)40-36(39)33-29-25-20-18-16-14-12-10-8-6-4-2/h10,12,17,19,34H,3-9,11,13-16,18,20-33H2,1-2H3,(H,37,38)/b12-10-,19-17-
InChIKeyTYNZIAYDUVRNCL-UWJCSVMWSA-N
MW562.92 g/mol
LogP11.67
Rot. Bonds31

About (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid

(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid (PubChem CID 138268282) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
PubChem CID138268282
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-22-26-30-34(31-27-23-21-24-28-32-35(37)38)40-36(39)33-29-25-20-18-16-14-12-10-8-6-4-2/h10,12,17,19,34H,3-9,11,13-16,18,20-33H2,1-2H3,(H,37,38)/b12-10-,19-17-
InChIKeyTYNZIAYDUVRNCL-UWJCSVMWSA-N
XLogP11.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.67
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 (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic 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

10-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134744091
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
CID 134786018
9-[(Z)-tetradec-9-enoyl]oxyhexadecanoic acid
CID 134721741
7-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134724140
7-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134770676
14-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134774364
(Z)-9-heptanoyloxydocos-13-enoic acid
CID 138163733
(Z)-9-hexanoyloxytetracos-13-enoic acid
CID 138177130
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835
12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134761650
8-[(Z)-pentadec-10-enoyl]oxytetradecanoic acid
CID 134767098

Frequently Asked Questions

What is the IUPAC name of (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid?
The IUPAC name of (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid (CID 138268282) is (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid.
What is the SMILES notation for (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid?
The canonical SMILES for (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid?
The InChIKey is TYNZIAYDUVRNCL-UWJCSVMWSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-22-26-30-34(31-27-23-21-24-28-32-35(37)38)40-36(39)33-29-25-20-18-16-14-12-10-8-6-4-2/h10,12,17,19,34H,3-9,11,13-16,18,20-33H2,1-2H3,(H,37,38)/b12-10-,19-17-.
What are the key properties of (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid?
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid has a molecular weight of 562.92 g/mol, XLogP of 11.67, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid is sourced from PubChem (CID 138268282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).