[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate

C11H16O5 — CID 11195522

IUPAC[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate
SMILESCCC(=O)C=C(COC(C)=O)COC(C)=O
InChIInChI=1S/C11H16O5/c1-4-11(14)5-10(6-15-8(2)12)7-16-9(3)13/h5H,4,6-7H2,1-3H3
InChIKeyPGERWQVXVMZLAU-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds6

About [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate

[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate (PubChem CID 11195522) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate
PubChem CID11195522
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate
SMILESCCC(=O)C=C(COC(C)=O)COC(C)=O
InChIInChI=1S/C11H16O5/c1-4-11(14)5-10(6-15-8(2)12)7-16-9(3)13/h5H,4,6-7H2,1-3H3
InChIKeyPGERWQVXVMZLAU-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(E)-2-ethylhept-2-enyl] acetate
CID 88547384
[(E)-2-ethylnon-2-enyl] acetate
CID 88547353
[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
CID 10976425
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
[(Z)-3-fluoro-2-(trimethylsilylmethyl)prop-2-enyl] acetate
CID 15421012
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
[(E)-3-(acetyloxymethyl)dec-2-enyl] acetate
CID 11086836
bis(butan-2-one);ethyl acetate
CID 162133586

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate (CID 11195522) is [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate is CCC(=O)C=C(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate?
The InChIKey is PGERWQVXVMZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-11(14)5-10(6-15-8(2)12)7-16-9(3)13/h5H,4,6-7H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate?
[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate is sourced from PubChem (CID 11195522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).