3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid

C12H14O4 — CID 116989106

IUPAC3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
SMILESCOC(=O)C(C)(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,11(15)16-3)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKeyVUMJQSTWCMMLBS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.84
Rot. Bonds3

About 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid

3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid (PubChem CID 116989106) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
PubChem CID116989106
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
SMILESCOC(=O)C(C)(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,11(15)16-3)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKeyVUMJQSTWCMMLBS-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1-bromo-1-carboxyethyl)benzoic acid
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3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
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3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
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benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
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methyl 2-methyl-2-pyridin-3-ylpropanoate
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methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
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methyl 3-(2-methyl-2-phenylpropanoyl)benzoate
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3-methylbenzoic acid
CID 7418

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid?
The IUPAC name of 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid (CID 116989106) is 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid?
The canonical SMILES for 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid is COC(=O)C(C)(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid?
The InChIKey is VUMJQSTWCMMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2,11(15)16-3)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid?
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid is sourced from PubChem (CID 116989106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).