2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid

C14H14O3 — CID 808194

IUPAC2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid
SMILESCc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1
InChIInChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyBALIATPFOUBDIU-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.59
Rot. Bonds3

About 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid

2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid (PubChem CID 808194) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid
PubChem CID808194
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid
SMILESCc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1
InChIInChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyBALIATPFOUBDIU-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid (CID 808194) is 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid is Cc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid?
The InChIKey is BALIATPFOUBDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid?
2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid has a molecular weight of 230.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid is sourced from PubChem (CID 808194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).