3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid

C14H14O5 — CID 22289715

IUPAC3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(C)=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-9(15)8-14(13(18)19,10(2)12(16)17)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQNQUWYHRFHYZLS-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.63
Rot. Bonds6

About 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid

3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid (PubChem CID 22289715) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid.

Molecular Properties

Compound Name3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
PubChem CID22289715
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(C)=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-9(15)8-14(13(18)19,10(2)12(16)17)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQNQUWYHRFHYZLS-UHFFFAOYSA-N
XLogP1.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
CID 22289249
3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
CID 22288944
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
3-oxo-1,1-diphenylbutan-1-olate
CID 101443170
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid
CID 22289449
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid?
The IUPAC name of 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid (CID 22289715) is 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid.
What is the SMILES notation for 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid?
The canonical SMILES for 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid is C=C(C(=O)O)C(CC(C)=O)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid?
The InChIKey is QNQUWYHRFHYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-9(15)8-14(13(18)19,10(2)12(16)17)11-6-4-3-5-7-11/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid?
3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid has a molecular weight of 262.26 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid is sourced from PubChem (CID 22289715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).