4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid

C15H20O4 — CID 116918358

IUPAC4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
SMILESCCc1cc(C(=O)C(C)(C)CC(=O)O)ccc1OC
InChIInChI=1S/C15H20O4/c1-5-10-8-11(6-7-12(10)19-4)14(18)15(2,3)9-13(16)17/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyFIQRGXXVIZCOAH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.94
Rot. Bonds6

About 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid

4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 116918358) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
PubChem CID116918358
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
SMILESCCc1cc(C(=O)C(C)(C)CC(=O)O)ccc1OC
InChIInChI=1S/C15H20O4/c1-5-10-8-11(6-7-12(10)19-4)14(18)15(2,3)9-13(16)17/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyFIQRGXXVIZCOAH-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
2-[2-(3-ethyl-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 71264426
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
CID 112514639
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
N-cyclopropyl-3-ethyl-4-methoxybenzamide
CID 110761892

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid (CID 116918358) is 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid is CCc1cc(C(=O)C(C)(C)CC(=O)O)ccc1OC.
What is the InChIKey of 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is FIQRGXXVIZCOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-10-8-11(6-7-12(10)19-4)14(18)15(2,3)9-13(16)17/h6-8H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid?
4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 116918358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).