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

C13H18O3 — CID 134982166

IUPAC(1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C(=O)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C13H18O3/c1-7-8(2)10(4)13(6,16-11(5)14)12(15)9(7)3/h1-6H3
InChIKeyRXNDFEXXWZBBQB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds1

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

(1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 134982166) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID134982166
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C(=O)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C13H18O3/c1-7-8(2)10(4)13(6,16-11(5)14)12(15)9(7)3/h1-6H3
InChIKeyRXNDFEXXWZBBQB-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
[(1S)-3-acetyl-4-hydroxy-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 146168385
4-Acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one
CID 155932666
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
(1,3,4,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121001965

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 134982166) is (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C(=O)C(C)=C(C)C(C)=C1C.
What is the InChIKey of (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is RXNDFEXXWZBBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-8(2)10(4)13(6,16-11(5)14)12(15)9(7)3/h1-6H3.
What are the key properties of (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 222.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5-pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 134982166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).