1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate

C13H20O3 — CID 14676449

IUPAC1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H20O3/c1-8-11(15)6-7-13(4,5)12(8)9(2)16-10(3)14/h9H,6-7H2,1-5H3
InChIKeySUCYGQDAKIIKLR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds2

About 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate

1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate (PubChem CID 14676449) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
PubChem CID14676449
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H20O3/c1-8-11(15)6-7-13(4,5)12(8)9(2)16-10(3)14/h9H,6-7H2,1-5H3
InChIKeySUCYGQDAKIIKLR-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Clavirolide C
CID 23426978
Laevinone A
CID 5326391
Isodehydroluffariellolide
CID 6450975
Cespitularin K
CID 16083137
Cespihypotin R
CID 25178793
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
3-Ethyl-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 44294225
(5S,S)-5-methyl-3-(5-methylheptyl)furan-2(5H)-one
CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
CID 16090230
(5S,S)-5-methyl-3-(7-methylnonyl)furan-2(5H)-one
CID 16090231

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate?
The IUPAC name of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate (CID 14676449) is 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate.
What is the SMILES notation for 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate?
The canonical SMILES for 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate is CC(=O)OC(C)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate?
The InChIKey is SUCYGQDAKIIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-11(15)6-7-13(4,5)12(8)9(2)16-10(3)14/h9H,6-7H2,1-5H3.
What are the key properties of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate?
1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl acetate is sourced from PubChem (CID 14676449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).