3-chloro-2-(cyclobutylmethoxy)benzoic acid

C12H13ClO3 — CID 112611920

IUPAC3-chloro-2-(cyclobutylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1CCC1
InChIInChI=1S/C12H13ClO3/c13-10-6-2-5-9(12(14)15)11(10)16-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyGROBDQSJFDJABS-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.22
Rot. Bonds4

About 3-chloro-2-(cyclobutylmethoxy)benzoic acid

3-chloro-2-(cyclobutylmethoxy)benzoic acid (PubChem CID 112611920) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-chloro-2-(cyclobutylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(cyclobutylmethoxy)benzoic acid
PubChem CID112611920
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-chloro-2-(cyclobutylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1CCC1
InChIInChI=1S/C12H13ClO3/c13-10-6-2-5-9(12(14)15)11(10)16-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyGROBDQSJFDJABS-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(cyclobutylmethoxy)benzoic acid?
The IUPAC name of 3-chloro-2-(cyclobutylmethoxy)benzoic acid (CID 112611920) is 3-chloro-2-(cyclobutylmethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-2-(cyclobutylmethoxy)benzoic acid?
The canonical SMILES for 3-chloro-2-(cyclobutylmethoxy)benzoic acid is O=C(O)c1cccc(Cl)c1OCC1CCC1.
What is the InChIKey of 3-chloro-2-(cyclobutylmethoxy)benzoic acid?
The InChIKey is GROBDQSJFDJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-10-6-2-5-9(12(14)15)11(10)16-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,15).
What are the key properties of 3-chloro-2-(cyclobutylmethoxy)benzoic acid?
3-chloro-2-(cyclobutylmethoxy)benzoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(cyclobutylmethoxy)benzoic acid is sourced from PubChem (CID 112611920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).