2-acetyl-4-oxocyclopentane-1-carboxylic acid

C8H10O4 — CID 123330818

IUPAC2-acetyl-4-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)C1CC(=O)CC1C(=O)O
InChIInChI=1S/C8H10O4/c1-4(9)6-2-5(10)3-7(6)8(11)12/h6-7H,2-3H2,1H3,(H,11,12)
InChIKeyOYXPHXTWOGAQQQ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.26
Rot. Bonds2

About 2-acetyl-4-oxocyclopentane-1-carboxylic acid

2-acetyl-4-oxocyclopentane-1-carboxylic acid (PubChem CID 123330818) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-acetyl-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4-oxocyclopentane-1-carboxylic acid
PubChem CID123330818
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-acetyl-4-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)C1CC(=O)CC1C(=O)O
InChIInChI=1S/C8H10O4/c1-4(9)6-2-5(10)3-7(6)8(11)12/h6-7H,2-3H2,1H3,(H,11,12)
InChIKeyOYXPHXTWOGAQQQ-UHFFFAOYSA-N
XLogP0.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 2-acetyl-4-oxocyclopentane-1-carboxylic acid (CID 123330818) is 2-acetyl-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 2-acetyl-4-oxocyclopentane-1-carboxylic acid is CC(=O)C1CC(=O)CC1C(=O)O.
What is the InChIKey of 2-acetyl-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is OYXPHXTWOGAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)6-2-5(10)3-7(6)8(11)12/h6-7H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-acetyl-4-oxocyclopentane-1-carboxylic acid?
2-acetyl-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 123330818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).