[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate

C10H14O4 — CID 89188542

IUPAC[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
SMILESCC(=O)OC(C=O)CC1CCCC1=O
InChIInChI=1S/C10H14O4/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h6,8-9H,2-5H2,1H3
InChIKeyMILNYPORMNRDAJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds4

About [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate

[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate (PubChem CID 89188542) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
PubChem CID89188542
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
SMILESCC(=O)OC(C=O)CC1CCCC1=O
InChIInChI=1S/C10H14O4/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h6,8-9H,2-5H2,1H3
InChIKeyMILNYPORMNRDAJ-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate?
The IUPAC name of [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate (CID 89188542) is [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate.
What is the SMILES notation for [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate?
The canonical SMILES for [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate is CC(=O)OC(C=O)CC1CCCC1=O.
What is the InChIKey of [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate?
The InChIKey is MILNYPORMNRDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h6,8-9H,2-5H2,1H3.
What are the key properties of [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate?
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate is sourced from PubChem (CID 89188542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).