2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid

C18H30O4 — CID 101278112

IUPAC2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
SMILESC/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h2-3,12-13,16H,4-11,14-15H2,1H3,(H,19,20)(H,21,22)/b3-2+,13-12+
InChIKeyXDZWKENMBRJQQI-UIEQPHSRSA-N
MW310.43 g/mol
LogP4.81
Rot. Bonds14

About 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid

2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid (PubChem CID 101278112) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
PubChem CID101278112
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
SMILESC/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h2-3,12-13,16H,4-11,14-15H2,1H3,(H,19,20)(H,21,22)/b3-2+,13-12+
InChIKeyXDZWKENMBRJQQI-UIEQPHSRSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.81
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

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
2-[(E)-dodec-10-enyl]butanedioic acid
CID 101277909
2-[(2E,4E)-undeca-2,4-dienyl]butanedioic acid
CID 101278080
2-oct-2-enyldec-4-enedioic acid
CID 123647118
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156
(E)-hex-4-ene-1,2,6-tricarboxylic acid
CID 19864714

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid?
The IUPAC name of 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid (CID 101278112) is 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid.
What is the SMILES notation for 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid?
The canonical SMILES for 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid is C/C=C/CCCCCCCC/C=C/CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid?
The InChIKey is XDZWKENMBRJQQI-UIEQPHSRSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h2-3,12-13,16H,4-11,14-15H2,1H3,(H,19,20)(H,21,22)/b3-2+,13-12+.
What are the key properties of 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid?
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid has a molecular weight of 310.43 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid is sourced from PubChem (CID 101278112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).