2-tetradec-1-enylbutanedioic acid

C18H32O4 — CID 3018655

IUPAC2-tetradec-1-enylbutanedioic acid
SMILESCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyPFBBCIYIKJWDIN-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.03
Rot. Bonds15

About 2-tetradec-1-enylbutanedioic acid

2-tetradec-1-enylbutanedioic acid (PubChem CID 3018655) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-tetradec-1-enylbutanedioic acid.

Molecular Properties

Compound Name2-tetradec-1-enylbutanedioic acid
PubChem CID3018655
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-tetradec-1-enylbutanedioic acid
SMILESCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyPFBBCIYIKJWDIN-UHFFFAOYSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.03
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-tetradec-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-tetracos-1-enylbutanedioic acid
CID 123737122
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-tetradec-1-enylbutanedioic acid?
The IUPAC name of 2-tetradec-1-enylbutanedioic acid (CID 3018655) is 2-tetradec-1-enylbutanedioic acid.
What is the SMILES notation for 2-tetradec-1-enylbutanedioic acid?
The canonical SMILES for 2-tetradec-1-enylbutanedioic acid is CCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-tetradec-1-enylbutanedioic acid?
The InChIKey is PFBBCIYIKJWDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-tetradec-1-enylbutanedioic acid?
2-tetradec-1-enylbutanedioic acid has a molecular weight of 312.45 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradec-1-enylbutanedioic acid is sourced from PubChem (CID 3018655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).