2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid

C13H16O4 — CID 116918210

IUPAC2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-8(2)17-11-6-4-10(5-7-11)12(14)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
InChIKeyUWUAILXEEWHUAC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds5

About 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid

2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 116918210) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID116918210
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-8(2)17-11-6-4-10(5-7-11)12(14)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
InChIKeyUWUAILXEEWHUAC-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2-(methylamino)-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 112512252
2-methoxy-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 116709705
fluoro 4-propan-2-yloxybenzoate
CID 174701102
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 114037996
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 70669576
2-(2-methylpropylamino)-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 82100873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 116918210) is 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc(C(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is UWUAILXEEWHUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)17-11-6-4-10(5-7-11)12(14)9(3)13(15)16/h4-9H,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid?
2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 116918210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).