trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid

C12H20O3 — CID 69341163

IUPACtrans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
SMILESCCC[C@H]1CC(=O)C(C(=O)O)[C@@H]1CCC
InChIInChI=1S/C12H20O3/c1-3-5-8-7-10(13)11(12(14)15)9(8)6-4-2/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t8-,9+,11?/m0/s1
InChIKeyDABQLWSBMUPCPT-VUHGHZMFSA-N
MW212.29 g/mol
LogP2.49
Rot. Bonds5

About trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid

trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid (PubChem CID 69341163) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
PubChem CID69341163
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
SMILESCCC[C@H]1CC(=O)C(C(=O)O)[C@@H]1CCC
InChIInChI=1S/C12H20O3/c1-3-5-8-7-10(13)11(12(14)15)9(8)6-4-2/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t8-,9+,11?/m0/s1
InChIKeyDABQLWSBMUPCPT-VUHGHZMFSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid (CID 69341163) is trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid is CCC[C@H]1CC(=O)C(C(=O)O)[C@@H]1CCC.
What is the InChIKey of trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid?
The InChIKey is DABQLWSBMUPCPT-VUHGHZMFSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-8-7-10(13)11(12(14)15)9(8)6-4-2/h8-9,11H,3-7H2,1-2H3,(H,14,15)/t8-,9+,11?/m0/s1.
What are the key properties of trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid?
trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 69341163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).