2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid

C20H34O4 — CID 101278133

IUPAC2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
SMILESCCC/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h4-5,14-15,18H,2-3,6-13,16-17H2,1H3,(H,21,22)(H,23,24)/b5-4+,15-14+
InChIKeyDMTLITZCJHMACH-URUWMMMNSA-N
MW338.49 g/mol
LogP5.59
Rot. Bonds16

About 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid

2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid (PubChem CID 101278133) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
PubChem CID101278133
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
SMILESCCC/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h4-5,14-15,18H,2-3,6-13,16-17H2,1H3,(H,21,22)(H,23,24)/b5-4+,15-14+
InChIKeyDMTLITZCJHMACH-URUWMMMNSA-N
XLogP5.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic 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

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
2-[(2E,4E)-undeca-2,4-dienyl]butanedioic acid
CID 101278080
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
CID 177410422
2-oct-2-enyldec-4-enedioic acid
CID 123647118
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid?
The IUPAC name of 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid (CID 101278133) is 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid.
What is the SMILES notation for 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid?
The canonical SMILES for 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid is CCC/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid?
The InChIKey is DMTLITZCJHMACH-URUWMMMNSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h4-5,14-15,18H,2-3,6-13,16-17H2,1H3,(H,21,22)(H,23,24)/b5-4+,15-14+.
What are the key properties of 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid?
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid has a molecular weight of 338.49 g/mol, XLogP of 5.59, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid is sourced from PubChem (CID 101278133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).