2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon

C10H12O4 — CID 129647917

IUPAC(4-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C=CC(=CC1=O)OC)C
InChIInChI=1S/C10H12O4/c1-7(11)14-10(2)5-4-8(13-3)6-9(10)12/h4-6H,1-3H3
InChIKeyRUOQLXGNUXHKHD-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.90
Rot. Bonds3

About 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon

2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon (PubChem CID 129647917) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon
PubChem CID129647917
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C=CC(=CC1=O)OC)C
InChIInChI=1S/C10H12O4/c1-7(11)14-10(2)5-4-8(13-3)6-9(10)12/h4-6H,1-3H3
InChIKeyRUOQLXGNUXHKHD-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity327

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon?
The IUPAC name of 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon (CID 129647917) is (4-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon?
The canonical SMILES for 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon is CC(=O)OC1(C=CC(=CC1=O)OC)C.
What is the InChIKey of 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon?
The InChIKey is RUOQLXGNUXHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)14-10(2)5-4-8(13-3)6-9(10)12/h4-6H,1-3H3.
What are the key properties of 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon?
2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon has a molecular weight of 196.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon is sourced from PubChem (CID 129647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).