2-carboxyoxy-5-cyclobutylbenzoic acid

C12H12O5 — CID 139650553

IUPAC2-carboxyoxy-5-cyclobutylbenzoic acid
SMILESO=C(O)Oc1ccc(C2CCC2)cc1C(=O)O
InChIInChI=1S/C12H12O5/c13-11(14)9-6-8(7-2-1-3-7)4-5-10(9)17-12(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)
InChIKeyBYPMQMDXROVKPX-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.71
Rot. Bonds3

About 2-carboxyoxy-5-cyclobutylbenzoic acid

2-carboxyoxy-5-cyclobutylbenzoic acid (PubChem CID 139650553) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-carboxyoxy-5-cyclobutylbenzoic acid.

Molecular Properties

Compound Name2-carboxyoxy-5-cyclobutylbenzoic acid
PubChem CID139650553
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-carboxyoxy-5-cyclobutylbenzoic acid
SMILESO=C(O)Oc1ccc(C2CCC2)cc1C(=O)O
InChIInChI=1S/C12H12O5/c13-11(14)9-6-8(7-2-1-3-7)4-5-10(9)17-12(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)
InChIKeyBYPMQMDXROVKPX-UHFFFAOYSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxy-5-cyclobutylbenzoic acid?
The IUPAC name of 2-carboxyoxy-5-cyclobutylbenzoic acid (CID 139650553) is 2-carboxyoxy-5-cyclobutylbenzoic acid.
What is the SMILES notation for 2-carboxyoxy-5-cyclobutylbenzoic acid?
The canonical SMILES for 2-carboxyoxy-5-cyclobutylbenzoic acid is O=C(O)Oc1ccc(C2CCC2)cc1C(=O)O.
What is the InChIKey of 2-carboxyoxy-5-cyclobutylbenzoic acid?
The InChIKey is BYPMQMDXROVKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-11(14)9-6-8(7-2-1-3-7)4-5-10(9)17-12(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16).
What are the key properties of 2-carboxyoxy-5-cyclobutylbenzoic acid?
2-carboxyoxy-5-cyclobutylbenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxy-5-cyclobutylbenzoic acid is sourced from PubChem (CID 139650553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).