(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate

C12H16O3 — CID 11020087

IUPAC(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=CC(C(C)C)=CC1=O
InChIInChI=1S/C12H16O3/c1-8(2)10-5-6-12(4,11(14)7-10)15-9(3)13/h5-8H,1-4H3
InChIKeySDCVYIJDRZGHCH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds2

About (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate

(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 11020087) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID11020087
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=CC(C(C)C)=CC1=O
InChIInChI=1S/C12H16O3/c1-8(2)10-5-6-12(4,11(14)7-10)15-9(3)13/h5-8H,1-4H3
InChIKeySDCVYIJDRZGHCH-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5E)-5-ethylidene-3,6,6-trimethylpyran-2-one
CID 14606175
5-Ethylidene-3,6,6-trimethylpyran-2-one
CID 162968355
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
(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
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
Xylenyl methacrylate
CID 129721330
6,6-Dimethylpyran-2,5-dione
CID 11018948
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227

Frequently Asked Questions

What is the IUPAC name of (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate (CID 11020087) is (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=CC(C(C)C)=CC1=O.
What is the InChIKey of (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is SDCVYIJDRZGHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)10-5-6-12(4,11(14)7-10)15-9(3)13/h5-8H,1-4H3.
What are the key properties of (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
(1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 11020087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).