(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate

C11H14O5 — CID 59123705

IUPAC(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)CCC=CC1=O
InChIInChI=1S/C11H14O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3,5H,4,6-7H2,1-2H3
InChIKeyAWBBCGUSBQRCTM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds3

About (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate

(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate (PubChem CID 59123705) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate
PubChem CID59123705
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)CCC=CC1=O
InChIInChI=1S/C11H14O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3,5H,4,6-7H2,1-2H3
InChIKeyAWBBCGUSBQRCTM-UHFFFAOYSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
CID 130636775
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
5,6-Dimethoxy-5-methylcyclohex-2-ene-1,4-dione
CID 57135073
(1-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 132085062
(E)-5-methoxy-5-(2-methoxyethoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103506
ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11672862
(6-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11715231

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate?
The IUPAC name of (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate (CID 59123705) is (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate.
What is the SMILES notation for (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate?
The canonical SMILES for (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate is CC(=O)OCC1(OC(C)=O)CCC=CC1=O.
What is the InChIKey of (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate?
The InChIKey is AWBBCGUSBQRCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-8(12)15-7-11(16-9(2)13)6-4-3-5-10(11)14/h3,5H,4,6-7H2,1-2H3.
What are the key properties of (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate?
(1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate has a molecular weight of 226.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate is sourced from PubChem (CID 59123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).