4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid

C14H18O4 — CID 24727267

IUPAC4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CC(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C14H18O4/c1-9-5-6-10(7-12(9)18-4)11(15)8-14(2,3)13(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyZFJPCGVTLXJKPG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.69
Rot. Bonds5

About 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 24727267) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID24727267
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CC(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C14H18O4/c1-9-5-6-10(7-12(9)18-4)11(15)8-14(2,3)13(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyZFJPCGVTLXJKPG-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-4-methylphenyl)propan-1-one
CID 71349712
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
2-[(3-methoxy-4-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817918
2-(2,5-dimethylphenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 63527525
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
(E)-4-(3-methoxy-4-methylphenyl)pent-3-enoic acid
CID 57379628
3-cyclopentyl-1-(3-methoxy-4-methylphenyl)propan-1-one
CID 114192912
2-(4-bromophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 61055896
2-(4-iodophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114974195
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 24727267) is 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid is COc1cc(C(=O)CC(C)(C)C(=O)O)ccc1C.
What is the InChIKey of 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZFJPCGVTLXJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-6-10(7-12(9)18-4)11(15)8-14(2,3)13(16)17/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 24727267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).