3-oxocyclopentane-1-carboxylic acid

C6H8O3 — CID 175785263

IUPAC3-oxocyclopentane-1-carboxylic acid
SMILESO=C1CCC([13C](=O)O)C1
InChIInChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/i6+1
InChIKeyRDSNBKRWKBMPOP-PTQBSOBMSA-N
MW129.12 g/mol
LogP0.44
Rot. Bonds1

About 3-oxocyclopentane-1-carboxylic acid

3-oxocyclopentane-1-carboxylic acid (PubChem CID 175785263) has the molecular formula C6H8O3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxocyclopentane-1-carboxylic acid
PubChem CID175785263
Molecular FormulaC6H8O3
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name3-oxocyclopentane-1-carboxylic acid
SMILESO=C1CCC([13C](=O)O)C1
InChIInChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/i6+1
InChIKeyRDSNBKRWKBMPOP-PTQBSOBMSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-oxocyclooctane-1-carboxylic acid
CID 100621947
3-methylidenecyclopentane-1-carboxylic acid
CID 18614353
3-(oxane-4-carbonyl)cyclopentan-1-one
CID 79639903
N-methyl-3-oxocyclopentane-1-carboxamide;molecular hydrogen
CID 143021047
(3E)-3-hydroxyiminocyclopentane-1-carboxylic acid
CID 6091857
(1R)-3-(difluoromethylidene)cyclopentane-1-carboxylic acid
CID 129024324
3-[(E)-but-2-en-2-yl]cyclopentan-1-one
CID 15881779
3-(2-ethylbutanoyl)cyclopentan-1-one
CID 79639128
3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 66728249
(1S)-3-iminocyclopentane-1-carboxylic acid
CID 138456917
4,4-difluorocyclohexane-1-carboxylic acid;3,4-difluorocyclohexan-1-one
CID 175447818
3-(2,3,3-trimethylbutanoyl)cyclopentan-1-one
CID 130506964

Frequently Asked Questions

What is the IUPAC name of 3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 3-oxocyclopentane-1-carboxylic acid (CID 175785263) is 3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 3-oxocyclopentane-1-carboxylic acid is O=C1CCC([13C](=O)O)C1.
What is the InChIKey of 3-oxocyclopentane-1-carboxylic acid?
The InChIKey is RDSNBKRWKBMPOP-PTQBSOBMSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/i6+1.
What are the key properties of 3-oxocyclopentane-1-carboxylic acid?
3-oxocyclopentane-1-carboxylic acid has a molecular weight of 129.12 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 175785263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).