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

C40H76O2 — CID 87920196

IUPAC(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b19-17-,20-18-
InChIKeyNHPGJQKYXQLQJJ-CLFAGFIQSA-N
MW589.05 g/mol
LogP14.32
Rot. Bonds35

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

(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid (PubChem CID 87920196) has the molecular formula C40H76O2 and a molecular weight of 589.05 g/mol. Its IUPAC name is (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
PubChem CID87920196
Molecular FormulaC40H76O2
Molecular Weight589.05 g/mol
Exact Mass588.58
IUPAC Name(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b19-17-,20-18-
InChIKeyNHPGJQKYXQLQJJ-CLFAGFIQSA-N
XLogP14.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The IUPAC name of (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid (CID 87920196) is (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid.
What is the SMILES notation for (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The canonical SMILES for (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
The InChIKey is NHPGJQKYXQLQJJ-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38H2,1-2H3,(H,41,42)/b19-17-,20-18-.
What are the key properties of (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid?
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid has a molecular weight of 589.05 g/mol, XLogP of 14.32, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid is sourced from PubChem (CID 87920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).