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

C11H12O5 — CID 11160415

IUPAC(1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C11H12O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3-6H,7H2,1-2H3
InChIKeyQQJYGSDYIJVCMG-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.55
Rot. Bonds3

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

(1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate (PubChem CID 11160415) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate
PubChem CID11160415
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C11H12O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3-6H,7H2,1-2H3
InChIKeyQQJYGSDYIJVCMG-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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate?
The IUPAC name of (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate (CID 11160415) is (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate.
What is the SMILES notation for (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate?
The canonical SMILES for (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate is CC(=O)OCC1(OC(C)=O)C=CC=CC1=O.
What is the InChIKey of (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate?
The InChIKey is QQJYGSDYIJVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3-6H,7H2,1-2H3.
What are the key properties of (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate?
(1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl 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 (1-acetyloxy-6-oxocyclohexa-2,4-dien-1-yl)methyl acetate is sourced from PubChem (CID 11160415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).