1,1-diethoxy-5-methylhex-4-en-3-one

C11H20O3 — CID 12670637

IUPAC1,1-diethoxy-5-methylhex-4-en-3-one
SMILESCCOC(CC(=O)C=C(C)C)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h7,11H,5-6,8H2,1-4H3
InChIKeyYKKRBNKGIBTMRK-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds7

About 1,1-diethoxy-5-methylhex-4-en-3-one

1,1-diethoxy-5-methylhex-4-en-3-one (PubChem CID 12670637) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-diethoxy-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name1,1-diethoxy-5-methylhex-4-en-3-one
PubChem CID12670637
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1,1-diethoxy-5-methylhex-4-en-3-one
SMILESCCOC(CC(=O)C=C(C)C)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h7,11H,5-6,8H2,1-4H3
InChIKeyYKKRBNKGIBTMRK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-5-methylhex-4-en-3-one?
The IUPAC name of 1,1-diethoxy-5-methylhex-4-en-3-one (CID 12670637) is 1,1-diethoxy-5-methylhex-4-en-3-one.
What is the SMILES notation for 1,1-diethoxy-5-methylhex-4-en-3-one?
The canonical SMILES for 1,1-diethoxy-5-methylhex-4-en-3-one is CCOC(CC(=O)C=C(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-5-methylhex-4-en-3-one?
The InChIKey is YKKRBNKGIBTMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h7,11H,5-6,8H2,1-4H3.
What are the key properties of 1,1-diethoxy-5-methylhex-4-en-3-one?
1,1-diethoxy-5-methylhex-4-en-3-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 1,1-diethoxy-5-methylhex-4-en-3-one is sourced from PubChem (CID 12670637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).