4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid

C13H12O6 — CID 91321141

IUPAC4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1ccccc1C(=O)OC)C(=O)O
InChIInChI=1S/C13H12O6/c1-8(12(15)16)7-11(14)19-10-6-4-3-5-9(10)13(17)18-2/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyPWOPGYGQTVEXCO-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.41
Rot. Bonds5

About 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid

4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid (PubChem CID 91321141) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
PubChem CID91321141
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1ccccc1C(=O)OC)C(=O)O
InChIInChI=1S/C13H12O6/c1-8(12(15)16)7-11(14)19-10-6-4-3-5-9(10)13(17)18-2/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyPWOPGYGQTVEXCO-UHFFFAOYSA-N
XLogP1.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-butanoyloxybenzoate
CID 836876
methyl 2-[2-(4-phenylphenoxy)acetyl]oxybenzoate
CID 23011279
methyl 2-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 8764296
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
ethane;methyl 2-methoxybenzoate
CID 178037044
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91103361
[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
CID 59168438

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid (CID 91321141) is 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Oc1ccccc1C(=O)OC)C(=O)O.
What is the InChIKey of 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid?
The InChIKey is PWOPGYGQTVEXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-8(12(15)16)7-11(14)19-10-6-4-3-5-9(10)13(17)18-2/h3-6H,1,7H2,2H3,(H,15,16).
What are the key properties of 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid?
4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid has a molecular weight of 264.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 91321141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).