2-tetracos-1-enylbutanedioic acid

C28H52O4 — CID 123737122

IUPAC2-tetracos-1-enylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28(31)32)25-27(29)30/h23-24,26H,2-22,25H2,1H3,(H,29,30)(H,31,32)
InChIKeyVRYUSNQAOBTLTE-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.93
Rot. Bonds25

About 2-tetracos-1-enylbutanedioic acid

2-tetracos-1-enylbutanedioic acid (PubChem CID 123737122) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-tetracos-1-enylbutanedioic acid.

Molecular Properties

Compound Name2-tetracos-1-enylbutanedioic acid
PubChem CID123737122
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name2-tetracos-1-enylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28(31)32)25-27(29)30/h23-24,26H,2-22,25H2,1H3,(H,29,30)(H,31,32)
InChIKeyVRYUSNQAOBTLTE-UHFFFAOYSA-N
XLogP8.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.93
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-tetracos-1-enylbutanedioic 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-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986

Frequently Asked Questions

What is the IUPAC name of 2-tetracos-1-enylbutanedioic acid?
The IUPAC name of 2-tetracos-1-enylbutanedioic acid (CID 123737122) is 2-tetracos-1-enylbutanedioic acid.
What is the SMILES notation for 2-tetracos-1-enylbutanedioic acid?
The canonical SMILES for 2-tetracos-1-enylbutanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-tetracos-1-enylbutanedioic acid?
The InChIKey is VRYUSNQAOBTLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28(31)32)25-27(29)30/h23-24,26H,2-22,25H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-tetracos-1-enylbutanedioic acid?
2-tetracos-1-enylbutanedioic acid has a molecular weight of 452.72 g/mol, XLogP of 8.93, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetracos-1-enylbutanedioic acid is sourced from PubChem (CID 123737122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).