(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate

C11H16O3 — CID 566620

IUPAC(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-9(14-8(2)12)6-11(3,4)10(7)13/h5,9H,6H2,1-4H3
InChIKeyIWWPUZHKYDKEDA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate

(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate (PubChem CID 566620) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate
PubChem CID566620
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-9(14-8(2)12)6-11(3,4)10(7)13/h5,9H,6H2,1-4H3
InChIKeyIWWPUZHKYDKEDA-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate?
The IUPAC name of (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate (CID 566620) is (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate is CC(=O)OC1C=C(C)C(=O)C(C)(C)C1.
What is the InChIKey of (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate?
The InChIKey is IWWPUZHKYDKEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-9(14-8(2)12)6-11(3,4)10(7)13/h5,9H,6H2,1-4H3.
What are the key properties of (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate?
(3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 566620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).