3-(3-oxocyclohexyl)benzoic acid

C13H14O3 — CID 115030552

IUPAC3-(3-oxocyclohexyl)benzoic acid
SMILESO=C1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H14O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1,3,5,7,10H,2,4,6,8H2,(H,15,16)
InChIKeyNMIOKCRXVLXYSN-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.61
Rot. Bonds2

About 3-(3-oxocyclohexyl)benzoic acid

3-(3-oxocyclohexyl)benzoic acid (PubChem CID 115030552) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(3-oxocyclohexyl)benzoic acid.

Molecular Properties

Compound Name3-(3-oxocyclohexyl)benzoic acid
PubChem CID115030552
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(3-oxocyclohexyl)benzoic acid
SMILESO=C1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H14O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1,3,5,7,10H,2,4,6,8H2,(H,15,16)
InChIKeyNMIOKCRXVLXYSN-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxocyclohexyl)benzoic acid?
The IUPAC name of 3-(3-oxocyclohexyl)benzoic acid (CID 115030552) is 3-(3-oxocyclohexyl)benzoic acid.
What is the SMILES notation for 3-(3-oxocyclohexyl)benzoic acid?
The canonical SMILES for 3-(3-oxocyclohexyl)benzoic acid is O=C1CCCC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(3-oxocyclohexyl)benzoic acid?
The InChIKey is NMIOKCRXVLXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1,3,5,7,10H,2,4,6,8H2,(H,15,16).
What are the key properties of 3-(3-oxocyclohexyl)benzoic acid?
3-(3-oxocyclohexyl)benzoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxocyclohexyl)benzoic acid is sourced from PubChem (CID 115030552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).