2-(2-methoxybenzoyl)-3-methylbutanoic acid

C13H16O4 — CID 116922978

IUPAC2-(2-methoxybenzoyl)-3-methylbutanoic acid
SMILESCOc1ccccc1C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H16O4/c1-8(2)11(13(15)16)12(14)9-6-4-5-7-10(9)17-3/h4-8,11H,1-3H3,(H,15,16)
InChIKeyLWDQTQRUQDDMAW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-methoxybenzoyl)-3-methylbutanoic acid

2-(2-methoxybenzoyl)-3-methylbutanoic acid (PubChem CID 116922978) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2-methoxybenzoyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-methoxybenzoyl)-3-methylbutanoic acid
PubChem CID116922978
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2-methoxybenzoyl)-3-methylbutanoic acid
SMILESCOc1ccccc1C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H16O4/c1-8(2)11(13(15)16)12(14)9-6-4-5-7-10(9)17-3/h4-8,11H,1-3H3,(H,15,16)
InChIKeyLWDQTQRUQDDMAW-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.23
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-methoxy-3-(2-methoxyphenyl)-3-oxopropanoic acid
CID 54172457
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
3-(2-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924250
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
2-methoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94867704
2-(butan-2-ylamino)-1-(2-methoxyphenyl)propan-1-one
CID 82100962
2-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358737
(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxybenzoyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-methoxybenzoyl)-3-methylbutanoic acid (CID 116922978) is 2-(2-methoxybenzoyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-methoxybenzoyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-methoxybenzoyl)-3-methylbutanoic acid is COc1ccccc1C(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methoxybenzoyl)-3-methylbutanoic acid?
The InChIKey is LWDQTQRUQDDMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)11(13(15)16)12(14)9-6-4-5-7-10(9)17-3/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 2-(2-methoxybenzoyl)-3-methylbutanoic acid?
2-(2-methoxybenzoyl)-3-methylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybenzoyl)-3-methylbutanoic acid is sourced from PubChem (CID 116922978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).