2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid

C12H20O3 — CID 644120

IUPAC2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyPQEYTAGBXNEUQL-NXEZZACHSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds6

About 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid

2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid (PubChem CID 644120) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
PubChem CID644120
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyPQEYTAGBXNEUQL-NXEZZACHSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid (CID 644120) is 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid is CCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The InChIKey is PQEYTAGBXNEUQL-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid is sourced from PubChem (CID 644120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).