2-pentacos-2-enylbutanedioic acid

C29H54O4 — CID 139984745

IUPAC2-pentacos-2-enylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29(32)33)26-28(30)31/h23-24,27H,2-22,25-26H2,1H3,(H,30,31)(H,32,33)
InChIKeyWRCMKWMJCJOGJA-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.32
Rot. Bonds26

About 2-pentacos-2-enylbutanedioic acid

2-pentacos-2-enylbutanedioic acid (PubChem CID 139984745) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-pentacos-2-enylbutanedioic acid.

Molecular Properties

Compound Name2-pentacos-2-enylbutanedioic acid
PubChem CID139984745
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-pentacos-2-enylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29(32)33)26-28(30)31/h23-24,27H,2-22,25-26H2,1H3,(H,30,31)(H,32,33)
InChIKeyWRCMKWMJCJOGJA-UHFFFAOYSA-N
XLogP9.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.32
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'}

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Related Compounds

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
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
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
2-oct-2-enyldec-4-enedioic acid
CID 123647118
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
CID 177410422
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001

Frequently Asked Questions

What is the IUPAC name of 2-pentacos-2-enylbutanedioic acid?
The IUPAC name of 2-pentacos-2-enylbutanedioic acid (CID 139984745) is 2-pentacos-2-enylbutanedioic acid.
What is the SMILES notation for 2-pentacos-2-enylbutanedioic acid?
The canonical SMILES for 2-pentacos-2-enylbutanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-pentacos-2-enylbutanedioic acid?
The InChIKey is WRCMKWMJCJOGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29(32)33)26-28(30)31/h23-24,27H,2-22,25-26H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-pentacos-2-enylbutanedioic acid?
2-pentacos-2-enylbutanedioic acid has a molecular weight of 466.75 g/mol, XLogP of 9.32, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentacos-2-enylbutanedioic acid is sourced from PubChem (CID 139984745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).