4-(2-methylbutanoyloxymethyl)benzoic acid

C13H16O4 — CID 59266761

IUPAC4-(2-methylbutanoyloxymethyl)benzoic acid
SMILESCCC(C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyOMVXRZFEDRESQY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.47
Rot. Bonds5

About 4-(2-methylbutanoyloxymethyl)benzoic acid

4-(2-methylbutanoyloxymethyl)benzoic acid (PubChem CID 59266761) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-methylbutanoyloxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylbutanoyloxymethyl)benzoic acid
PubChem CID59266761
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2-methylbutanoyloxymethyl)benzoic acid
SMILESCCC(C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyOMVXRZFEDRESQY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
CID 70639906
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
4-(dimethylcarbamoyloxymethyl)benzoic acid
CID 175337279
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660
benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
CID 106483851
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid
CID 174561475

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoyloxymethyl)benzoic acid?
The IUPAC name of 4-(2-methylbutanoyloxymethyl)benzoic acid (CID 59266761) is 4-(2-methylbutanoyloxymethyl)benzoic acid.
What is the SMILES notation for 4-(2-methylbutanoyloxymethyl)benzoic acid?
The canonical SMILES for 4-(2-methylbutanoyloxymethyl)benzoic acid is CCC(C)C(=O)OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylbutanoyloxymethyl)benzoic acid?
The InChIKey is OMVXRZFEDRESQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylbutanoyloxymethyl)benzoic acid?
4-(2-methylbutanoyloxymethyl)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoyloxymethyl)benzoic acid is sourced from PubChem (CID 59266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).