2-[(E)-henicos-1-enyl]pentanedioic acid

C26H48O4 — CID 22912638

IUPAC2-[(E)-henicos-1-enyl]pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCC(=O)O)C(=O)O
InChIInChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(29)30)22-23-25(27)28/h20-21,24H,2-19,22-23H2,1H3,(H,27,28)(H,29,30)/b21-20+
InChIKeyCVKHEOFFKINRFF-QZQOTICOSA-N
MW424.67 g/mol
LogP8.15
Rot. Bonds23

About 2-[(E)-henicos-1-enyl]pentanedioic acid

2-[(E)-henicos-1-enyl]pentanedioic acid (PubChem CID 22912638) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-[(E)-henicos-1-enyl]pentanedioic acid.

Molecular Properties

Compound Name2-[(E)-henicos-1-enyl]pentanedioic acid
PubChem CID22912638
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name2-[(E)-henicos-1-enyl]pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCC(=O)O)C(=O)O
InChIInChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(29)30)22-23-25(27)28/h20-21,24H,2-19,22-23H2,1H3,(H,27,28)(H,29,30)/b21-20+
InChIKeyCVKHEOFFKINRFF-QZQOTICOSA-N
XLogP8.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.15
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-[(E)-henicos-1-enyl]pentanedioic 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-octadec-1-enylpentanedioic acid
CID 74003712
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
(E)-2-ethylnon-3-enoic acid
CID 166071468
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-henicos-1-enyl]pentanedioic acid?
The IUPAC name of 2-[(E)-henicos-1-enyl]pentanedioic acid (CID 22912638) is 2-[(E)-henicos-1-enyl]pentanedioic acid.
What is the SMILES notation for 2-[(E)-henicos-1-enyl]pentanedioic acid?
The canonical SMILES for 2-[(E)-henicos-1-enyl]pentanedioic acid is CCCCCCCCCCCCCCCCCCC/C=C/C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-henicos-1-enyl]pentanedioic acid?
The InChIKey is CVKHEOFFKINRFF-QZQOTICOSA-N. The full InChI is InChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(29)30)22-23-25(27)28/h20-21,24H,2-19,22-23H2,1H3,(H,27,28)(H,29,30)/b21-20+.
What are the key properties of 2-[(E)-henicos-1-enyl]pentanedioic acid?
2-[(E)-henicos-1-enyl]pentanedioic acid has a molecular weight of 424.67 g/mol, XLogP of 8.15, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-henicos-1-enyl]pentanedioic acid is sourced from PubChem (CID 22912638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).