(E)-5-(diethoxymethyl)oct-5-en-2-one

C13H24O3 — CID 13244551

IUPAC(E)-5-(diethoxymethyl)oct-5-en-2-one
SMILESCC/C=C(\CCC(C)=O)C(OCC)OCC
InChIInChI=1S/C13H24O3/c1-5-8-12(10-9-11(4)14)13(15-6-2)16-7-3/h8,13H,5-7,9-10H2,1-4H3/b12-8+
InChIKeyVUHJSIAJAPDMKY-XYOKQWHBSA-N
MW228.33 g/mol
LogP3.09
Rot. Bonds9

About (E)-5-(diethoxymethyl)oct-5-en-2-one

(E)-5-(diethoxymethyl)oct-5-en-2-one (PubChem CID 13244551) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E)-5-(diethoxymethyl)oct-5-en-2-one.

Molecular Properties

Compound Name(E)-5-(diethoxymethyl)oct-5-en-2-one
PubChem CID13244551
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E)-5-(diethoxymethyl)oct-5-en-2-one
SMILESCC/C=C(\CCC(C)=O)C(OCC)OCC
InChIInChI=1S/C13H24O3/c1-5-8-12(10-9-11(4)14)13(15-6-2)16-7-3/h8,13H,5-7,9-10H2,1-4H3/b12-8+
InChIKeyVUHJSIAJAPDMKY-XYOKQWHBSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E,9E)-6,10-dimethyl-11-(oxan-2-yloxy)undeca-5,9-dien-2-one
CID 10085835
2,5-Dimethoxy-2,5-dihydrofuryl-3-butanone
CID 12937296
2-Methyl-2,5-dimethoxy-2,5-dihydrofuryl-3-butanone
CID 129788419
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-one
CID 11791314
3-(Methoxymethoxymethyl)cyclopent-2-en-1-one
CID 15319788
ethyl (4Z)-4-(diethoxymethyl)-4-hexenoate
CID 24977307
3-(1,3-Dioxolan-2-yl)cyclopent-2-en-1-one
CID 130031336
(5E,9E)-11-(methoxymethoxy)-6,10-dimethylundeca-5,9-dien-2-one
CID 15237478
7,7-Diethoxy-6-methylhept-5-en-2-one
CID 53758495
6,10-Dimethyl-11-(2-tetrahydropyranyl)oxy-5,9-undecadien-2-one
CID 53985894
6,10-Dimethyl-11-(methoxymethyl)oxy-5,9-undecadien-2-one
CID 54076998
(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one
CID 89294839

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethoxymethyl)oct-5-en-2-one?
The IUPAC name of (E)-5-(diethoxymethyl)oct-5-en-2-one (CID 13244551) is (E)-5-(diethoxymethyl)oct-5-en-2-one.
What is the SMILES notation for (E)-5-(diethoxymethyl)oct-5-en-2-one?
The canonical SMILES for (E)-5-(diethoxymethyl)oct-5-en-2-one is CC/C=C(\CCC(C)=O)C(OCC)OCC.
What is the InChIKey of (E)-5-(diethoxymethyl)oct-5-en-2-one?
The InChIKey is VUHJSIAJAPDMKY-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-8-12(10-9-11(4)14)13(15-6-2)16-7-3/h8,13H,5-7,9-10H2,1-4H3/b12-8+.
What are the key properties of (E)-5-(diethoxymethyl)oct-5-en-2-one?
(E)-5-(diethoxymethyl)oct-5-en-2-one has a molecular weight of 228.33 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethoxymethyl)oct-5-en-2-one is sourced from PubChem (CID 13244551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).