2-methylidene-3-phenylbutanedioic acid

C11H10O4 — CID 22013183

IUPAC2-methylidene-3-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)(H,14,15)
InChIKeyNEWOBMXOTCTFCX-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.50
Rot. Bonds4

About 2-methylidene-3-phenylbutanedioic acid

2-methylidene-3-phenylbutanedioic acid (PubChem CID 22013183) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-methylidene-3-phenylbutanedioic acid.

Molecular Properties

Compound Name2-methylidene-3-phenylbutanedioic acid
PubChem CID22013183
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-methylidene-3-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)(H,14,15)
InChIKeyNEWOBMXOTCTFCX-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
2-oxo-3-phenylbutanedioic acid
CID 20555666
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2-[iodo(phenyl)methyl]prop-2-enoic acid
CID 20574614
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
2-phenylpropanebis(thioic S-acid)
CID 146504677
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-phenylbutanedioic acid?
The IUPAC name of 2-methylidene-3-phenylbutanedioic acid (CID 22013183) is 2-methylidene-3-phenylbutanedioic acid.
What is the SMILES notation for 2-methylidene-3-phenylbutanedioic acid?
The canonical SMILES for 2-methylidene-3-phenylbutanedioic acid is C=C(C(=O)O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methylidene-3-phenylbutanedioic acid?
The InChIKey is NEWOBMXOTCTFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)(H,14,15).
What are the key properties of 2-methylidene-3-phenylbutanedioic acid?
2-methylidene-3-phenylbutanedioic acid has a molecular weight of 206.20 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-phenylbutanedioic acid is sourced from PubChem (CID 22013183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).