(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C11H12O5 — CID 10799144

IUPAC(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=CC=C(C)C1=O
InChIInChI=1S/C11H12O5/c1-7-5-4-6-11(10(7)14,15-8(2)12)16-9(3)13/h4-6H,1-3H3
InChIKeyPPKGYIRGGUACGX-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.89
Rot. Bonds2

About (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 10799144) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID10799144
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=CC=C(C)C1=O
InChIInChI=1S/C11H12O5/c1-7-5-4-6-11(10(7)14,15-8(2)12)16-9(3)13/h4-6H,1-3H3
InChIKeyPPKGYIRGGUACGX-UHFFFAOYSA-N
XLogP0.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 10799144) is (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(OC(C)=O)C=CC=C(C)C1=O.
What is the InChIKey of (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PPKGYIRGGUACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7-5-4-6-11(10(7)14,15-8(2)12)16-9(3)13/h4-6H,1-3H3.
What are the key properties of (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 224.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 10799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).