[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate

C13H22O3 — CID 170334184

IUPAC[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate
SMILESCC(=O)O[C@]1(CCC=O)CC[C@@H](C(C)C)C1
InChIInChI=1S/C13H22O3/c1-10(2)12-5-7-13(9-12,6-4-8-14)16-11(3)15/h8,10,12H,4-7,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBXRJMOXYGULOQJ-CHWSQXEVSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds5

About [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate

[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate (PubChem CID 170334184) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate
PubChem CID170334184
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate
SMILESCC(=O)O[C@]1(CCC=O)CC[C@@H](C(C)C)C1
InChIInChI=1S/C13H22O3/c1-10(2)12-5-7-13(9-12,6-4-8-14)16-11(3)15/h8,10,12H,4-7,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBXRJMOXYGULOQJ-CHWSQXEVSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate?
The IUPAC name of [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate (CID 170334184) is [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate.
What is the SMILES notation for [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate?
The canonical SMILES for [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate is CC(=O)O[C@]1(CCC=O)CC[C@@H](C(C)C)C1.
What is the InChIKey of [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate?
The InChIKey is BXRJMOXYGULOQJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)12-5-7-13(9-12,6-4-8-14)16-11(3)15/h8,10,12H,4-7,9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate?
[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate is sourced from PubChem (CID 170334184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).