2-octadec-1-enylpentanedioic acid

C23H42O4 — CID 74003712

IUPAC2-octadec-1-enylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCC=CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(26)27)19-20-22(24)25/h17-18,21H,2-16,19-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyDGFYVFAUYMLDRV-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.98
Rot. Bonds20

About 2-octadec-1-enylpentanedioic acid

2-octadec-1-enylpentanedioic acid (PubChem CID 74003712) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-octadec-1-enylpentanedioic acid.

Molecular Properties

Compound Name2-octadec-1-enylpentanedioic acid
PubChem CID74003712
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name2-octadec-1-enylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCC=CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(26)27)19-20-22(24)25/h17-18,21H,2-16,19-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyDGFYVFAUYMLDRV-UHFFFAOYSA-N
XLogP6.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.98
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

2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
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-octadec-1-enylpentanedioic acid?
The IUPAC name of 2-octadec-1-enylpentanedioic acid (CID 74003712) is 2-octadec-1-enylpentanedioic acid.
What is the SMILES notation for 2-octadec-1-enylpentanedioic acid?
The canonical SMILES for 2-octadec-1-enylpentanedioic acid is CCCCCCCCCCCCCCCCC=CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-octadec-1-enylpentanedioic acid?
The InChIKey is DGFYVFAUYMLDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(26)27)19-20-22(24)25/h17-18,21H,2-16,19-20H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-octadec-1-enylpentanedioic acid?
2-octadec-1-enylpentanedioic acid has a molecular weight of 382.59 g/mol, XLogP of 6.98, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-1-enylpentanedioic acid is sourced from PubChem (CID 74003712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).