[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C9H10O3 — CID 139122663

IUPAC[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=CC=CC1=O
InChIInChI=1S/C9H10O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h3-6H,1-2H3/t9-/m0/s1
InChIKeyLBWDXFLTCORELZ-VIFPVBQESA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds1

About [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 139122663) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID139122663
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=CC=CC1=O
InChIInChI=1S/C9H10O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h3-6H,1-2H3/t9-/m0/s1
InChIKeyLBWDXFLTCORELZ-VIFPVBQESA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Acetyl-3-methylpyran-2-one
CID 10080571
(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
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
Tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15093080
(4-Tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85934702
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
(4-(Tert-butoxycarbonyl)phenyl)lithium
CID 12284417
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 139122663) is [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@]1(C)C=CC=CC1=O.
What is the InChIKey of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is LBWDXFLTCORELZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h3-6H,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 139122663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).