2-[(1S)-2-oxocyclohexyl]ethyl acetate

C10H16O3 — CID 20637814

IUPAC2-[(1S)-2-oxocyclohexyl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-8(11)13-7-6-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyARDJZBUWZOQXCO-VIFPVBQESA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds3

About 2-[(1S)-2-oxocyclohexyl]ethyl acetate

2-[(1S)-2-oxocyclohexyl]ethyl acetate (PubChem CID 20637814) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[(1S)-2-oxocyclohexyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S)-2-oxocyclohexyl]ethyl acetate
PubChem CID20637814
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[(1S)-2-oxocyclohexyl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-8(11)13-7-6-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyARDJZBUWZOQXCO-VIFPVBQESA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-2-oxocyclohexyl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-oxocyclohexyl]ethyl acetate?
The IUPAC name of 2-[(1S)-2-oxocyclohexyl]ethyl acetate (CID 20637814) is 2-[(1S)-2-oxocyclohexyl]ethyl acetate.
What is the SMILES notation for 2-[(1S)-2-oxocyclohexyl]ethyl acetate?
The canonical SMILES for 2-[(1S)-2-oxocyclohexyl]ethyl acetate is CC(=O)OCC[C@@H]1CCCCC1=O.
What is the InChIKey of 2-[(1S)-2-oxocyclohexyl]ethyl acetate?
The InChIKey is ARDJZBUWZOQXCO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O3/c1-8(11)13-7-6-9-4-2-3-5-10(9)12/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-2-oxocyclohexyl]ethyl acetate?
2-[(1S)-2-oxocyclohexyl]ethyl acetate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-oxocyclohexyl]ethyl acetate is sourced from PubChem (CID 20637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).