(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid

C31H58O2 — CID 118870209

IUPAC(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid
SMILESCCCCCCC/C=C/CCC/C(=C\C(=O)O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(29-31(32)33)27-25-23-21-19-14-12-10-8-6-4-2/h19,21,29H,3-18,20,22-28H2,1-2H3,(H,32,33)/b21-19+,30-29+
InChIKeyMAVVMXOCNISJFV-LFMSFPJVSA-N
MW462.80 g/mol
LogP10.96
Rot. Bonds26

About (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid

(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid (PubChem CID 118870209) has the molecular formula C31H58O2 and a molecular weight of 462.80 g/mol. Its IUPAC name is (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid
PubChem CID118870209
Molecular FormulaC31H58O2
Molecular Weight462.80 g/mol
Exact Mass462.44
IUPAC Name(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid
SMILESCCCCCCC/C=C/CCC/C(=C\C(=O)O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(29-31(32)33)27-25-23-21-19-14-12-10-8-6-4-2/h19,21,29H,3-18,20,22-28H2,1-2H3,(H,32,33)/b21-19+,30-29+
InChIKeyMAVVMXOCNISJFV-LFMSFPJVSA-N
XLogP10.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 510.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(E)-dodec-4-enyl]nonadec-2-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

3-pentyloct-2-enoic acid
CID 89457435
(E)-3-propylnon-2-enoic acid
CID 176810822
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid?
The IUPAC name of (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid (CID 118870209) is (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid.
What is the SMILES notation for (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid?
The canonical SMILES for (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid is CCCCCCC/C=C/CCC/C(=C\C(=O)O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid?
The InChIKey is MAVVMXOCNISJFV-LFMSFPJVSA-N. The full InChI is InChI=1S/C31H58O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(29-31(32)33)27-25-23-21-19-14-12-10-8-6-4-2/h19,21,29H,3-18,20,22-28H2,1-2H3,(H,32,33)/b21-19+,30-29+.
What are the key properties of (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid?
(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid has a molecular weight of 462.80 g/mol, XLogP of 10.96, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid is sourced from PubChem (CID 118870209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).