2-(2-methylpropanoyloxy)benzoic acid

C11H12O4 — CID 54224926

IUPAC2-(2-methylpropanoyloxy)benzoic acid
SMILESCC(C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H12O4/c1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyGIYFVAGHDPOPBV-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.95
Rot. Bonds3

About 2-(2-methylpropanoyloxy)benzoic acid

2-(2-methylpropanoyloxy)benzoic acid (PubChem CID 54224926) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)benzoic acid
PubChem CID54224926
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(2-methylpropanoyloxy)benzoic acid
SMILESCC(C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H12O4/c1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyGIYFVAGHDPOPBV-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-2-fluoroacetyl)oxybenzoic acid
CID 12813525
2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
CID 54194776
[2-(benzenecarboximidoyl)phenyl] 2-methylpropanoate
CID 146420860
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
[2-(2-formylbenzoyl)phenyl] 2-methylpropanoate
CID 123767326
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
2-phenoxybenzoic acid;propan-2-ol
CID 159883753

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyloxy)benzoic acid?
The IUPAC name of 2-(2-methylpropanoyloxy)benzoic acid (CID 54224926) is 2-(2-methylpropanoyloxy)benzoic acid.
What is the SMILES notation for 2-(2-methylpropanoyloxy)benzoic acid?
The canonical SMILES for 2-(2-methylpropanoyloxy)benzoic acid is CC(C)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoyloxy)benzoic acid?
The InChIKey is GIYFVAGHDPOPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13).
What are the key properties of 2-(2-methylpropanoyloxy)benzoic acid?
2-(2-methylpropanoyloxy)benzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)benzoic acid is sourced from PubChem (CID 54224926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).