2,2-diethoxy-1-phenylethanone

C12H16O3 — CID 22555

IUPAC2,2-diethoxy-1-phenylethanone
SMILESCCOC(OCC)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyPIZHFBODNLEQBL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.27
Rot. Bonds6

About 2,2-diethoxy-1-phenylethanone

2,2-diethoxy-1-phenylethanone (PubChem CID 22555) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2-diethoxy-1-phenylethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-phenylethanone
PubChem CID22555
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2-diethoxy-1-phenylethanone
SMILESCCOC(OCC)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyPIZHFBODNLEQBL-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.27
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 2,2-diethoxy-1-phenylethanone?
The IUPAC name of 2,2-diethoxy-1-phenylethanone (CID 22555) is 2,2-diethoxy-1-phenylethanone.
What is the SMILES notation for 2,2-diethoxy-1-phenylethanone?
The canonical SMILES for 2,2-diethoxy-1-phenylethanone is CCOC(OCC)C(=O)c1ccccc1.
What is the InChIKey of 2,2-diethoxy-1-phenylethanone?
The InChIKey is PIZHFBODNLEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-phenylethanone?
2,2-diethoxy-1-phenylethanone has a molecular weight of 208.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-phenylethanone is sourced from PubChem (CID 22555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).