2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

C15H18O3 — CID 3965

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IUPAC2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKeyYMBXTVYHTMGZDW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (PubChem CID 3965) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
PubChem CID3965
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKeyYMBXTVYHTMGZDW-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Esflurbiprofen
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (CID 3965) is 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.
What is the InChIKey of 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The InChIKey is YMBXTVYHTMGZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 3965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).