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

C11H16O3 — CID 23250811

IUPAC(5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(=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
InChIKeyWDBAEUGYJCJMES-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

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

(5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate (PubChem CID 23250811) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate
PubChem CID23250811
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(=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
InChIKeyWDBAEUGYJCJMES-UHFFFAOYSA-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 (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate (CID 23250811) is (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate is CC(=O)OC1CC(=O)C=C(C(C)C)C1.
What is the InChIKey of (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate?
The InChIKey is WDBAEUGYJCJMES-UHFFFAOYSA-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.
What are the key properties of (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate?
(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 (5-oxo-3-propan-2-ylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 23250811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).