2-[2-(3-oxocyclohexyl)phenyl]acetic acid

C14H16O3 — CID 115038843

IUPAC2-[2-(3-oxocyclohexyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C1CCCC(=O)C1
InChIInChI=1S/C14H16O3/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-2,4,7,10H,3,5-6,8-9H2,(H,16,17)
InChIKeySHCOYKGXMLBXJK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-(3-oxocyclohexyl)phenyl]acetic acid

2-[2-(3-oxocyclohexyl)phenyl]acetic acid (PubChem CID 115038843) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[2-(3-oxocyclohexyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-oxocyclohexyl)phenyl]acetic acid
PubChem CID115038843
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-[2-(3-oxocyclohexyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C1CCCC(=O)C1
InChIInChI=1S/C14H16O3/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-2,4,7,10H,3,5-6,8-9H2,(H,16,17)
InChIKeySHCOYKGXMLBXJK-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-aminopropyl)phenyl]cyclohexan-1-one
CID 115038495
2-(3-oxocyclohexyl)benzaldehyde
CID 115022556
(3S)-3-naphthalen-1-ylcycloheptan-1-one
CID 101392691
1-(2-cyclopentylphenyl)propan-2-one
CID 83832084
2-(2-cyclopentylphenyl)acetamide
CID 68862878
3-(2,3-dichlorophenyl)cyclohexan-1-one
CID 64520336
2-(2-cyclohex-3-en-1-ylphenyl)acetic acid
CID 171363878
2-[2-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 83832858
2-[2-(1,3-dioxolan-2-yl)phenyl]acetic acid
CID 10262496
3-(3-oxocyclohexyl)benzoic acid
CID 115030552
3-isoquinolin-8-ylcyclohexan-1-one
CID 103144156
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxocyclohexyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-oxocyclohexyl)phenyl]acetic acid (CID 115038843) is 2-[2-(3-oxocyclohexyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-oxocyclohexyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-oxocyclohexyl)phenyl]acetic acid is O=C(O)Cc1ccccc1C1CCCC(=O)C1.
What is the InChIKey of 2-[2-(3-oxocyclohexyl)phenyl]acetic acid?
The InChIKey is SHCOYKGXMLBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-2,4,7,10H,3,5-6,8-9H2,(H,16,17).
What are the key properties of 2-[2-(3-oxocyclohexyl)phenyl]acetic acid?
2-[2-(3-oxocyclohexyl)phenyl]acetic acid has a molecular weight of 232.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxocyclohexyl)phenyl]acetic acid is sourced from PubChem (CID 115038843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).