2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid

C14H14O6 — CID 22289249

IUPAC2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O6/c1-9(12(16)17)14(13(18)19,8-11(15)20-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,16,17)(H,18,19)
InChIKeyLOXLFVNOLCPASA-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.21
Rot. Bonds6

About 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid

2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid (PubChem CID 22289249) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
PubChem CID22289249
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O6/c1-9(12(16)17)14(13(18)19,8-11(15)20-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,16,17)(H,18,19)
InChIKeyLOXLFVNOLCPASA-UHFFFAOYSA-N
XLogP1.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
CID 22289715
3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
CID 22288944
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
3-methylidene-2-naphthalen-1-yl-2-(2-oxobutyl)butanedioic acid
CID 22289449
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
methyl 2-(tritylamino)acetate
CID 637611
methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
CID 66096815
methyl 3-(ethylamino)-3-phenylhexanoate
CID 65235194
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid (CID 22289249) is 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid is C=C(C(=O)O)C(CC(=O)OC)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid?
The InChIKey is LOXLFVNOLCPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-9(12(16)17)14(13(18)19,8-11(15)20-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid?
2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid has a molecular weight of 278.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid is sourced from PubChem (CID 22289249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).