1,1-diethoxy-1-phenylpropan-2-one

C13H18O3 — CID 12570478

IUPAC1,1-diethoxy-1-phenylpropan-2-one
SMILESCCOC(OCC)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-4-15-13(11(3)14,16-5-2)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyPOTHQSNIFBQVGQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.50
Rot. Bonds6

About 1,1-diethoxy-1-phenylpropan-2-one

1,1-diethoxy-1-phenylpropan-2-one (PubChem CID 12570478) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,1-diethoxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-1-phenylpropan-2-one
PubChem CID12570478
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1,1-diethoxy-1-phenylpropan-2-one
SMILESCCOC(OCC)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-4-15-13(11(3)14,16-5-2)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyPOTHQSNIFBQVGQ-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-1-phenylpropan-2-one?
The IUPAC name of 1,1-diethoxy-1-phenylpropan-2-one (CID 12570478) is 1,1-diethoxy-1-phenylpropan-2-one.
What is the SMILES notation for 1,1-diethoxy-1-phenylpropan-2-one?
The canonical SMILES for 1,1-diethoxy-1-phenylpropan-2-one is CCOC(OCC)(C(C)=O)c1ccccc1.
What is the InChIKey of 1,1-diethoxy-1-phenylpropan-2-one?
The InChIKey is POTHQSNIFBQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-15-13(11(3)14,16-5-2)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxy-1-phenylpropan-2-one?
1,1-diethoxy-1-phenylpropan-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-1-phenylpropan-2-one is sourced from PubChem (CID 12570478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).