[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate

C12H18O5 — CID 89130039

IUPAC[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
SMILESCC(=O)OCC(=CC(=O)C(C)C)COC(C)=O
InChIInChI=1S/C12H18O5/c1-8(2)12(15)5-11(6-16-9(3)13)7-17-10(4)14/h5,8H,6-7H2,1-4H3
InChIKeyDPTKOBFVMHKMGH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds6

About [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate

[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate (PubChem CID 89130039) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
PubChem CID89130039
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
SMILESCC(=O)OCC(=CC(=O)C(C)C)COC(C)=O
InChIInChI=1S/C12H18O5/c1-8(2)12(15)5-11(6-16-9(3)13)7-17-10(4)14/h5,8H,6-7H2,1-4H3
InChIKeyDPTKOBFVMHKMGH-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
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)-4-oxohex-2-enyl] acetate
CID 11195522
(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
CID 10976425
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
CID 158036087
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate
CID 54053147
2-oxopropyl acetate;bis(vanadium)
CID 175077929
[(Z)-3-fluoro-2-(trimethylsilylmethyl)prop-2-enyl] acetate
CID 15421012
methanol;2-oxopropyl acetate
CID 174729097
acetyloxymethylsulfanylmethoxymethylsulfanylmethyl acetate
CID 19748395
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate (CID 89130039) is [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate is CC(=O)OCC(=CC(=O)C(C)C)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate?
The InChIKey is DPTKOBFVMHKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)12(15)5-11(6-16-9(3)13)7-17-10(4)14/h5,8H,6-7H2,1-4H3.
What are the key properties of [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate?
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate is sourced from PubChem (CID 89130039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).