[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate

C11H16O3 — CID 643556

IUPAC[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C=C(C(C)C)C1
InChIInChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
InChIKeyWDBAEUGYJCJMES-NSHDSACASA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

About [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate

[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate (PubChem CID 643556) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate
PubChem CID643556
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C=C(C(C)C)C1
InChIInChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
InChIKeyWDBAEUGYJCJMES-NSHDSACASA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate (CID 643556) is [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(=O)C=C(C(C)C)C1.
What is the InChIKey of [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate?
The InChIKey is WDBAEUGYJCJMES-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1.
What are the key properties of [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate?
[(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 643556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).