(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

C11H12O5 — CID 10561074

IUPAC(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1(OC(C)=O)C=C(C(C)=O)C=CC1=O
InChIInChI=1S/C11H12O5/c1-7(12)9-4-5-10(14)11(6-9,15-3)16-8(2)13/h4-6H,1-3H3
InChIKeyURJBFRNGKZPMNK-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.55
Rot. Bonds3

About (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 10561074) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID10561074
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1(OC(C)=O)C=C(C(C)=O)C=CC1=O
InChIInChI=1S/C11H12O5/c1-7(12)9-4-5-10(14)11(6-9,15-3)16-8(2)13/h4-6H,1-3H3
InChIKeyURJBFRNGKZPMNK-UHFFFAOYSA-N
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
Methyl 6-acetyloxy-6-methoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 10966612
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
Dimethyloxycyclohexadien-on
CID 15401617
6-Acetoxy-2,4-cyclohexadienone
CID 19865275
Methyl-4-Benzonat
CID 21909942
(2S,6S)-6-Methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 71413762
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
2-Methyl-4-oxo-4H-pyran-3-yl 2-methyl-pent-2-en-1-oate
CID 16206045
Maltol-2-methyl-2-pentenoate, (Z)-
CID 93484455
3-[(2,5-Dihydro-4-methyl-5-oxo-2-furanyl)oxy]-2-methyl-4H-pyran-4-one
CID 122641511

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 10561074) is (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1(OC(C)=O)C=C(C(C)=O)C=CC1=O.
What is the InChIKey of (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is URJBFRNGKZPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(12)9-4-5-10(14)11(6-9,15-3)16-8(2)13/h4-6H,1-3H3.
What are the key properties of (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 224.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 10561074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).