1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one

C16H22O3 — CID 12602267

IUPAC1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one
SMILESCCOC(OCC)C(=O)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-5-18-16(19-6-2)15(17)14(12(3)4)13-10-8-7-9-11-13/h7-11,16H,5-6H2,1-4H3
InChIKeyAOOUHYLMKVOVBH-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds7

About 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one

1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one (PubChem CID 12602267) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one.

Molecular Properties

Compound Name1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one
PubChem CID12602267
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one
SMILESCCOC(OCC)C(=O)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-5-18-16(19-6-2)15(17)14(12(3)4)13-10-8-7-9-11-13/h7-11,16H,5-6H2,1-4H3
InChIKeyAOOUHYLMKVOVBH-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
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

2,2-Diethoxyacetophenone
CID 22555
Ethyl benzoylformate
CID 15349
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
Pibecarb
CID 71114
2-Methoxy-1-phenylethanone
CID 77698
2,2-Di-sec-butoxyacetophenone
CID 93376
Ethyl 2-oxo-3-phenylpropanoate
CID 12292599
(2R)-1-(2,4-difluorophenyl)-2-((tetrahydro-2H-pyran-2-yl)oxy)propan-1-one
CID 10199305
2,3-Dimethoxy-5-methyl-6-phenylcyclohexa-2,5-diene-1,4-dione
CID 44392463
2-Ethoxy-1-phenylethan-1-one
CID 139841
2-Oxopropyl phenylacetate
CID 245441
Phenacylidene diacetate
CID 569561

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one?
The IUPAC name of 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one (CID 12602267) is 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one.
What is the SMILES notation for 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one?
The canonical SMILES for 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one is CCOC(OCC)C(=O)C(=C(C)C)c1ccccc1.
What is the InChIKey of 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one?
The InChIKey is AOOUHYLMKVOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-18-16(19-6-2)15(17)14(12(3)4)13-10-8-7-9-11-13/h7-11,16H,5-6H2,1-4H3.
What are the key properties of 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one?
1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-methyl-3-phenylpent-3-en-2-one is sourced from PubChem (CID 12602267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).