2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate

C13H20O3 — CID 10911196

IUPAC2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OCCC1=C(C)CCC(=O)C1(C)C
InChIInChI=1S/C13H20O3/c1-9-5-6-12(15)13(3,4)11(9)7-8-16-10(2)14/h5-8H2,1-4H3
InChIKeyFYTFHAILNHIMLP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds3

About 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate

2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate (PubChem CID 10911196) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
PubChem CID10911196
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OCCC1=C(C)CCC(=O)C1(C)C
InChIInChI=1S/C13H20O3/c1-9-5-6-12(15)13(3,4)11(9)7-8-16-10(2)14/h5-8H2,1-4H3
InChIKeyFYTFHAILNHIMLP-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
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

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
Ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate
CID 13087912
2,4,4-Trimethyl-3-acetoxymethylcyclohex-2-en-1-one
CID 14286544
[2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate
CID 15601965
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
[3-(2-Acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury
CID 11059332
(5R,10R)-10-methyl-3-propan-2-ylidene-7-oxaspiro[4.5]decan-6-one
CID 14238977

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate?
The IUPAC name of 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate (CID 10911196) is 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate.
What is the SMILES notation for 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate?
The canonical SMILES for 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate is CC(=O)OCCC1=C(C)CCC(=O)C1(C)C.
What is the InChIKey of 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate?
The InChIKey is FYTFHAILNHIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-5-6-12(15)13(3,4)11(9)7-8-16-10(2)14/h5-8H2,1-4H3.
What are the key properties of 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate?
2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl acetate is sourced from PubChem (CID 10911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).