4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate

C13H22O3 — CID 134973218

IUPAC4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate
SMILESCC(=O)OCCCC[C@@H]1CCC[C@H]1C(C)=O
InChIInChI=1S/C13H22O3/c1-10(14)13-8-5-7-12(13)6-3-4-9-16-11(2)15/h12-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWRNKZLBDOGZFG-OLZOCXBDSA-N
MW226.32 g/mol
LogP2.73
Rot. Bonds6

About 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate

4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate (PubChem CID 134973218) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate.

Molecular Properties

Compound Name4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate
PubChem CID134973218
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate
SMILESCC(=O)OCCCC[C@@H]1CCC[C@H]1C(C)=O
InChIInChI=1S/C13H22O3/c1-10(14)13-8-5-7-12(13)6-3-4-9-16-11(2)15/h12-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWRNKZLBDOGZFG-OLZOCXBDSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Dihydronepetalactone
CID 519465
Methyl hexyl cyclopentanone carboxylate
CID 162249
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Iridomyrmecin
CID 442427
Isoiridomyrmecin
CID 120743
Ethyl cyclopentylacetate
CID 247667
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
Ethyl 2-methyl-5-oxocyclopentane-1-carboxylate
CID 560131
Prohydrojasmon
CID 20056433
Iridomirmecina
CID 95453

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate?
The IUPAC name of 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate (CID 134973218) is 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate.
What is the SMILES notation for 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate?
The canonical SMILES for 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate is CC(=O)OCCCC[C@@H]1CCC[C@H]1C(C)=O.
What is the InChIKey of 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate?
The InChIKey is CWRNKZLBDOGZFG-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(14)13-8-5-7-12(13)6-3-4-9-16-11(2)15/h12-13H,3-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate?
4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate has a molecular weight of 226.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-acetylcyclopentyl]butyl acetate is sourced from PubChem (CID 134973218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).