2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid

C13H14O4 — CID 90311592

IUPAC2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H14O4/c1-7-4-5-10(8(2)6-7)9(3)11(12(14)15)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYRCIGFHNJFIIB-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.25
Rot. Bonds3

About 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid

2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid (PubChem CID 90311592) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
PubChem CID90311592
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H14O4/c1-7-4-5-10(8(2)6-7)9(3)11(12(14)15)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYRCIGFHNJFIIB-UHFFFAOYSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
1-[1-(2,4-dimethylphenyl)-4-methylpenta-1,3-dienyl]-2,4-dimethylbenzene
CID 20657013
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
1-(2,4-dimethylphenyl)-2-fluoroprop-2-en-1-one
CID 11194655
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918498
4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid
CID 54433441
2,4-dimethylbenzoyl isocyanate
CID 83529650
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;ethane;methane
CID 153374164
(Z)-3-(4-chlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83954536

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid (CID 90311592) is 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid is CC(=C(C(=O)O)C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid?
The InChIKey is YYRCIGFHNJFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-4-5-10(8(2)6-7)9(3)11(12(14)15)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid?
2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid is sourced from PubChem (CID 90311592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).