(E)-6,6-diethoxy-4-methylhex-3-en-2-one

C11H20O3 — CID 134868169

IUPAC(E)-6,6-diethoxy-4-methylhex-3-en-2-one
SMILESCCOC(C/C(C)=C/C(C)=O)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-9(3)7-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyZTLJJUVZFYKFIT-VQHVLOKHSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds7

About (E)-6,6-diethoxy-4-methylhex-3-en-2-one

(E)-6,6-diethoxy-4-methylhex-3-en-2-one (PubChem CID 134868169) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-6,6-diethoxy-4-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-6,6-diethoxy-4-methylhex-3-en-2-one
PubChem CID134868169
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-6,6-diethoxy-4-methylhex-3-en-2-one
SMILESCCOC(C/C(C)=C/C(C)=O)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-9(3)7-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyZTLJJUVZFYKFIT-VQHVLOKHSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
1,1-Dimethoxy-4-methyl-3-penten-2-one
CID 14662915
(E)-6,6-diethoxyhex-3-en-2-one
CID 21604553
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-2-enal
CID 10932159
1,1-Diethoxy-5-methylhex-4-en-3-one
CID 12670637
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
7,7-Diethoxy-2-methylhept-2-en-5-yn-4-one
CID 102266398
(Z)-5,5-diethoxy-3-methylpent-2-enal
CID 5324027
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
(E)-7,7-diethoxyhept-3-en-2-one
CID 21604555
(E)-5,5-dimethoxy-3-methylpent-2-enal
CID 13917063

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-diethoxy-4-methylhex-3-en-2-one?
The IUPAC name of (E)-6,6-diethoxy-4-methylhex-3-en-2-one (CID 134868169) is (E)-6,6-diethoxy-4-methylhex-3-en-2-one.
What is the SMILES notation for (E)-6,6-diethoxy-4-methylhex-3-en-2-one?
The canonical SMILES for (E)-6,6-diethoxy-4-methylhex-3-en-2-one is CCOC(C/C(C)=C/C(C)=O)OCC.
What is the InChIKey of (E)-6,6-diethoxy-4-methylhex-3-en-2-one?
The InChIKey is ZTLJJUVZFYKFIT-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-9(3)7-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of (E)-6,6-diethoxy-4-methylhex-3-en-2-one?
(E)-6,6-diethoxy-4-methylhex-3-en-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-diethoxy-4-methylhex-3-en-2-one is sourced from PubChem (CID 134868169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).