(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid

C24H40O6 — CID 132553091

IUPAC(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid
SMILESO=C(O)/C=C(\C=C\CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C24H40O6/c25-22(26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(19-23(27)28)20-24(29)30/h15,17,19H,1-14,16,18,20H2,(H,25,26)(H,27,28)(H,29,30)/b17-15+,21-19+
InChIKeyHOEBJGIQDBOSHM-GESWKGEBSA-N
MW424.58 g/mol
LogP6.35
Rot. Bonds21

About (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid

(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid (PubChem CID 132553091) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid
PubChem CID132553091
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid
SMILESO=C(O)/C=C(\C=C\CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C24H40O6/c25-22(26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(19-23(27)28)20-24(29)30/h15,17,19H,1-14,16,18,20H2,(H,25,26)(H,27,28)(H,29,30)/b17-15+,21-19+
InChIKeyHOEBJGIQDBOSHM-GESWKGEBSA-N
XLogP6.35
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-undec-2-enedioic acid
CID 59435158
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(E)-12-amino-12-oxododec-10-enoic acid
CID 87055158
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
(2E,4E)-nonadeca-2,4-dienedioic acid
CID 87405159
(2E,4E)-undeca-2,4-dienedioic acid
CID 87404972

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid?
The IUPAC name of (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid (CID 132553091) is (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid?
The canonical SMILES for (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid is O=C(O)/C=C(\C=C\CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid?
The InChIKey is HOEBJGIQDBOSHM-GESWKGEBSA-N. The full InChI is InChI=1S/C24H40O6/c25-22(26)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(19-23(27)28)20-24(29)30/h15,17,19H,1-14,16,18,20H2,(H,25,26)(H,27,28)(H,29,30)/b17-15+,21-19+.
What are the key properties of (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid?
(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid has a molecular weight of 424.58 g/mol, XLogP of 6.35, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid is sourced from PubChem (CID 132553091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).