(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate

C11H16O3 — CID 121220585

IUPAC(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=CCC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-8(12)14-11(4)7-5-6-10(2,3)9(11)13/h5,7H,6H2,1-4H3
InChIKeyXJJXVYYYQDBOFD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate

(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate (PubChem CID 121220585) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate
PubChem CID121220585
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=CCC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-8(12)14-11(4)7-5-6-10(2,3)9(11)13/h5,7H,6H2,1-4H3
InChIKeyXJJXVYYYQDBOFD-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

Computed Properties (RDKit)

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

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Related Compounds

5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
1-(6-Methyl-2,5-dihydropyran-6-yl)pent-4-en-1-one
CID 10607470
(1-Methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(1-Ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 22085813
(1-Ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 23557713
(1-Methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate
CID 101237182
[1-[(E)-prop-1-enyl]cyclohexyl] 2,2-dimethylbutanoate
CID 132266696
3,7-Dimethylocta-1,6-dien-3-yl 2-oxobutanoate
CID 140998264
1-(1-Methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
CID 151696818
(6,6-Dimethylcyclohex-2-en-1-yl) propanoate
CID 153871059
(5,5-Dimethylcyclohex-2-en-1-yl) propanoate
CID 153871060

Frequently Asked Questions

What is the IUPAC name of (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate?
The IUPAC name of (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate (CID 121220585) is (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate is CC(=O)OC1(C)C=CCC(C)(C)C1=O.
What is the InChIKey of (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate?
The InChIKey is XJJXVYYYQDBOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)14-11(4)7-5-6-10(2,3)9(11)13/h5,7H,6H2,1-4H3.
What are the key properties of (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate?
(1,5,5-trimethyl-6-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 (1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 121220585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).