[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid

C80H152O4 — CID 175741652

IUPAC[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/2C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3;17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b2*19-17-,20-18-
InChIKeyCSPLMNSHXTZYBQ-JHJRIVEUSA-N
MW1178.09 g/mol
LogP28.49
Rot. Bonds70

About [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid

[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid (PubChem CID 175741652) has the molecular formula C80H152O4 and a molecular weight of 1178.09 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
PubChem CID175741652
Molecular FormulaC80H152O4
Molecular Weight1178.09 g/mol
Exact Mass1177.17
IUPAC Name[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/2C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3;17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b2*19-17-,20-18-
InChIKeyCSPLMNSHXTZYBQ-JHJRIVEUSA-N
XLogP28.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.09
LogP ≤ 528.49
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)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-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

butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The IUPAC name of [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid (CID 175741652) is [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid.
What is the SMILES notation for [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The canonical SMILES for [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The InChIKey is CSPLMNSHXTZYBQ-JHJRIVEUSA-N. The full InChI is InChI=1S/2C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3;17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b2*19-17-,20-18-.
What are the key properties of [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid has a molecular weight of 1178.09 g/mol, XLogP of 28.49, 70 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid is sourced from PubChem (CID 175741652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).