[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate

C13H20O5 — CID 59888114

IUPAC[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate
SMILESCCC(/C=C(\COC(C)=O)C(C)=O)(OC)C(C)=O
InChIInChI=1S/C13H20O5/c1-6-13(17-5,10(3)15)7-12(9(2)14)8-18-11(4)16/h7H,6,8H2,1-5H3/b12-7+
InChIKeyVFGSWTJGFCCSFA-KPKJPENVSA-N
MW256.30 g/mol
LogP1.45
Rot. Bonds7

About [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate

[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate (PubChem CID 59888114) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate
PubChem CID59888114
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate
SMILESCCC(/C=C(\COC(C)=O)C(C)=O)(OC)C(C)=O
InChIInChI=1S/C13H20O5/c1-6-13(17-5,10(3)15)7-12(9(2)14)8-18-11(4)16/h7H,6,8H2,1-5H3/b12-7+
InChIKeyVFGSWTJGFCCSFA-KPKJPENVSA-N
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.45
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

Butopyronoxyl
CID 10760
ethyl (Z)-2-acetylhept-2-enoate
CID 14934834
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
Ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate
CID 71420144
Methyl 2-oxo-3-(propoxymethyl)pent-3-enoate
CID 71420145
Ethyl 3-(ethoxymethyl)-2-oxopent-3-enoate
CID 71420146
Methyl 3-(ethoxymethyl)-2-oxopent-3-enoate
CID 71420147
Methyl (2e,4s)-6-acetoxy-2-methyl-5-oxo-4-(pent-3-yloxy)hex-2-enoate
CID 129745937
3-Carbethoxy-4-ethoxy-2-hexene-5-one
CID 129810962
(4-Oxocyclopent-2-en-1-yl) 2-oxopropanoate
CID 130032118
ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 146018833
Mahhmjsxumstse-uhfffaoysa-
CID 10655553

Frequently Asked Questions

What is the IUPAC name of [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate?
The IUPAC name of [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate (CID 59888114) is [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate.
What is the SMILES notation for [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate?
The canonical SMILES for [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate is CCC(/C=C(\COC(C)=O)C(C)=O)(OC)C(C)=O.
What is the InChIKey of [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate?
The InChIKey is VFGSWTJGFCCSFA-KPKJPENVSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-13(17-5,10(3)15)7-12(9(2)14)8-18-11(4)16/h7H,6,8H2,1-5H3/b12-7+.
What are the key properties of [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate?
[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate is sourced from PubChem (CID 59888114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).