4-(2-methylbutoxycarbonyl)benzoic acid

C13H16O4 — CID 3241259

IUPAC4-(2-methylbutoxycarbonyl)benzoic acid
SMILESCCC(C)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-9(2)8-17-13(16)11-6-4-10(5-7-11)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyQTTBUTJSNNUYAM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.59
Rot. Bonds5

About 4-(2-methylbutoxycarbonyl)benzoic acid

4-(2-methylbutoxycarbonyl)benzoic acid (PubChem CID 3241259) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-methylbutoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylbutoxycarbonyl)benzoic acid
PubChem CID3241259
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2-methylbutoxycarbonyl)benzoic acid
SMILESCCC(C)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-9(2)8-17-13(16)11-6-4-10(5-7-11)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyQTTBUTJSNNUYAM-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutoxycarbonyl)benzoic acid?
The IUPAC name of 4-(2-methylbutoxycarbonyl)benzoic acid (CID 3241259) is 4-(2-methylbutoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(2-methylbutoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(2-methylbutoxycarbonyl)benzoic acid is CCC(C)COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylbutoxycarbonyl)benzoic acid?
The InChIKey is QTTBUTJSNNUYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9(2)8-17-13(16)11-6-4-10(5-7-11)12(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylbutoxycarbonyl)benzoic acid?
4-(2-methylbutoxycarbonyl)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutoxycarbonyl)benzoic acid is sourced from PubChem (CID 3241259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).