1,1-diethoxy-3-methylbut-3-en-2-one

C9H16O3 — CID 79495451

IUPAC1,1-diethoxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(OCC)OCC
InChIInChI=1S/C9H16O3/c1-5-11-9(12-6-2)8(10)7(3)4/h9H,3,5-6H2,1-2,4H3
InChIKeyQAOSFGKKTIEHRD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About 1,1-diethoxy-3-methylbut-3-en-2-one

1,1-diethoxy-3-methylbut-3-en-2-one (PubChem CID 79495451) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,1-diethoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-methylbut-3-en-2-one
PubChem CID79495451
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,1-diethoxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(OCC)OCC
InChIInChI=1S/C9H16O3/c1-5-11-9(12-6-2)8(10)7(3)4/h9H,3,5-6H2,1-2,4H3
InChIKeyQAOSFGKKTIEHRD-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
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-3-methylbut-3-en-2-one?
The IUPAC name of 1,1-diethoxy-3-methylbut-3-en-2-one (CID 79495451) is 1,1-diethoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for 1,1-diethoxy-3-methylbut-3-en-2-one?
The canonical SMILES for 1,1-diethoxy-3-methylbut-3-en-2-one is C=C(C)C(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-3-methylbut-3-en-2-one?
The InChIKey is QAOSFGKKTIEHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-11-9(12-6-2)8(10)7(3)4/h9H,3,5-6H2,1-2,4H3.
What are the key properties of 1,1-diethoxy-3-methylbut-3-en-2-one?
1,1-diethoxy-3-methylbut-3-en-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 79495451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).