2-[(E)-dodec-5-enyl]butanedioic acid

C16H28O4 — CID 101277904

IUPAC2-[(E)-dodec-5-enyl]butanedioic acid
SMILESCCCCCC/C=C/CCCCC(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/h7-8,14H,2-6,9-13H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyWAKQSVPRGFGQHX-BQYQJAHWSA-N
MW284.40 g/mol
LogP4.25
Rot. Bonds13

About 2-[(E)-dodec-5-enyl]butanedioic acid

2-[(E)-dodec-5-enyl]butanedioic acid (PubChem CID 101277904) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(E)-dodec-5-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-dodec-5-enyl]butanedioic acid
PubChem CID101277904
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(E)-dodec-5-enyl]butanedioic acid
SMILESCCCCCC/C=C/CCCCC(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/h7-8,14H,2-6,9-13H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyWAKQSVPRGFGQHX-BQYQJAHWSA-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

2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
2-pentadec-2-enylbutanedioic acid
CID 54072439
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-decyl-4-oxohenicos-12-enoic acid
CID 173434163

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-dodec-5-enyl]butanedioic acid?
The IUPAC name of 2-[(E)-dodec-5-enyl]butanedioic acid (CID 101277904) is 2-[(E)-dodec-5-enyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-dodec-5-enyl]butanedioic acid?
The canonical SMILES for 2-[(E)-dodec-5-enyl]butanedioic acid is CCCCCC/C=C/CCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-dodec-5-enyl]butanedioic acid?
The InChIKey is WAKQSVPRGFGQHX-BQYQJAHWSA-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/h7-8,14H,2-6,9-13H2,1H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 2-[(E)-dodec-5-enyl]butanedioic acid?
2-[(E)-dodec-5-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-5-enyl]butanedioic acid is sourced from PubChem (CID 101277904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).