2-[(E)-dodec-1-enyl]butanedioic acid

C16H28O4 — CID 5463970

IUPAC2-[(E)-dodec-1-enyl]butanedioic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20)/b12-11+
InChIKeyQDCPNGVVOWVKJG-VAWYXSNFSA-N
MW284.40 g/mol
LogP4.25
Rot. Bonds13

About 2-[(E)-dodec-1-enyl]butanedioic acid

2-[(E)-dodec-1-enyl]butanedioic acid (PubChem CID 5463970) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(E)-dodec-1-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-dodec-1-enyl]butanedioic acid
PubChem CID5463970
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(E)-dodec-1-enyl]butanedioic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20)/b12-11+
InChIKeyQDCPNGVVOWVKJG-VAWYXSNFSA-N
XLogP4.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.25
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

Butanedioic acid, 2-(2-octadecen-1-yl)-
CID 107045
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
Butanedioic acid, 2-(octen-1-yl)-, sodium salt (1:2)
CID 71438248
Dodecenylsuccinic acid
CID 166693
Dodec-2-enylsuccinic acid
CID 6026467
Dec-1-enylsuccinic acid
CID 6365755
Hexadecenylsuccinic acid
CID 5780145
EX63Wcs6MC
CID 132492296
2-(2-Dodecen-1-yl)butanedioic acid
CID 117168
Octadec-2-enylsuccinic acid
CID 6437288
Disodium dodecenylsuccinate
CID 6453450
16-Methyl-4-heptadecenoic acid
CID 52921787

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-dodec-1-enyl]butanedioic acid?
The IUPAC name of 2-[(E)-dodec-1-enyl]butanedioic acid (CID 5463970) is 2-[(E)-dodec-1-enyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-dodec-1-enyl]butanedioic acid?
The canonical SMILES for 2-[(E)-dodec-1-enyl]butanedioic acid is CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-dodec-1-enyl]butanedioic acid?
The InChIKey is QDCPNGVVOWVKJG-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20)/b12-11+.
What are the key properties of 2-[(E)-dodec-1-enyl]butanedioic acid?
2-[(E)-dodec-1-enyl]butanedioic acid has a molecular weight of 284.40 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-dodec-1-enyl]butanedioic acid is sourced from PubChem (CID 5463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).