(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C12H16O3 — CID 121001965

IUPAC(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C(C)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-7-6-12(5,15-10(4)13)11(14)9(3)8(7)2/h6H,1-5H3
InChIKeyLEOJSHLCCCXWQF-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds1

About (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 121001965) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID121001965
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C(C)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-7-6-12(5,15-10(4)13)11(14)9(3)8(7)2/h6H,1-5H3
InChIKeyLEOJSHLCCCXWQF-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one
CID 247461
Elijopyrone B
CID 21774262
1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
Pvpaiabzpsufeb-uhfffaoysa-
CID 21598783
(4-Tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85934702
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
(3-Chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400954

Frequently Asked Questions

What is the IUPAC name of (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 121001965) is (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C)C(C)=C(C)C1=O.
What is the InChIKey of (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is LEOJSHLCCCXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-6-12(5,15-10(4)13)11(14)9(3)8(7)2/h6H,1-5H3.
What are the key properties of (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4,5-tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 121001965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).