2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid

C14H18O4 — CID 70261554

IUPAC2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
SMILESCCC(Cc1ccc(OC)cc1)(C(C)=O)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-14(10(2)15,13(16)17)9-11-5-7-12(18-3)8-6-11/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyGMLILSVJEYPRRP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds6

About 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid

2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid (PubChem CID 70261554) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
PubChem CID70261554
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
SMILESCCC(Cc1ccc(OC)cc1)(C(C)=O)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-14(10(2)15,13(16)17)9-11-5-7-12(18-3)8-6-11/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyGMLILSVJEYPRRP-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid (CID 70261554) is 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid is CCC(Cc1ccc(OC)cc1)(C(C)=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid?
The InChIKey is GMLILSVJEYPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-14(10(2)15,13(16)17)9-11-5-7-12(18-3)8-6-11/h5-8H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid?
2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid is sourced from PubChem (CID 70261554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).