(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid

C12H12O3 — CID 12562102

IUPAC(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-5+
InChIKeyWKLVCCFVWXJZFO-AATRIKPKSA-N
MW204.22 g/mol
LogP2.13
Rot. Bonds3

About (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid

(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 12562102) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
PubChem CID12562102
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-5+
InChIKeyWKLVCCFVWXJZFO-AATRIKPKSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid (CID 12562102) is (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid is Cc1ccc(C(=O)/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is WKLVCCFVWXJZFO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 12562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).