2-Allyl-2-acetoxy-cyclohexadienon

C11H12O3 — CID 12248392

IUPAC(6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C=CC=CC1=O)CC=C
InChIInChI=1S/C11H12O3/c1-3-7-11(14-9(2)12)8-5-4-6-10(11)13/h3-6,8H,1,7H2,2H3
InChIKeyAHJQKNGHKFRADG-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.00
Rot. Bonds4

About 2-Allyl-2-acetoxy-cyclohexadienon

2-Allyl-2-acetoxy-cyclohexadienon (PubChem CID 12248392) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name2-Allyl-2-acetoxy-cyclohexadienon
PubChem CID12248392
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C=CC=CC1=O)CC=C
InChIInChI=1S/C11H12O3/c1-3-7-11(14-9(2)12)8-5-4-6-10(11)13/h3-6,8H,1,7H2,2H3
InChIKeyAHJQKNGHKFRADG-UHFFFAOYSA-N
XLogP2.00
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity325

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.00
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

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
(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-Ethyl-6-methylpyran-2,5-dione
CID 18365712
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
6,6-Dimethylpyran-2,5-dione
CID 11018948
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
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227

Frequently Asked Questions

What is the IUPAC name of 2-Allyl-2-acetoxy-cyclohexadienon?
The IUPAC name of 2-Allyl-2-acetoxy-cyclohexadienon (CID 12248392) is (6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for 2-Allyl-2-acetoxy-cyclohexadienon?
The canonical SMILES for 2-Allyl-2-acetoxy-cyclohexadienon is CC(=O)OC1(C=CC=CC1=O)CC=C.
What is the InChIKey of 2-Allyl-2-acetoxy-cyclohexadienon?
The InChIKey is AHJQKNGHKFRADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-7-11(14-9(2)12)8-5-4-6-10(11)13/h3-6,8H,1,7H2,2H3.
What are the key properties of 2-Allyl-2-acetoxy-cyclohexadienon?
2-Allyl-2-acetoxy-cyclohexadienon has a molecular weight of 192.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Allyl-2-acetoxy-cyclohexadienon is sourced from PubChem (CID 12248392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).