2-(diethoxymethyl)-4-phenylcyclohexan-1-one

C17H24O3 — CID 115480729

IUPAC2-(diethoxymethyl)-4-phenylcyclohexan-1-one
SMILESCCOC(OCC)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C17H24O3/c1-3-19-17(20-4-2)15-12-14(10-11-16(15)18)13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3
InChIKeyATQIGYVPKZXDTE-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.54
Rot. Bonds6

About 2-(diethoxymethyl)-4-phenylcyclohexan-1-one

2-(diethoxymethyl)-4-phenylcyclohexan-1-one (PubChem CID 115480729) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(diethoxymethyl)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(diethoxymethyl)-4-phenylcyclohexan-1-one
PubChem CID115480729
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(diethoxymethyl)-4-phenylcyclohexan-1-one
SMILESCCOC(OCC)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C17H24O3/c1-3-19-17(20-4-2)15-12-14(10-11-16(15)18)13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3
InChIKeyATQIGYVPKZXDTE-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.54
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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Related Compounds

2-(diethoxymethyl)-4-methylcyclohexan-1-one
CID 115480722
2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one
CID 79424662
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
2-(diethoxymethyl)cyclopropan-1-one
CID 134937262
2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one
CID 113473878
2-[(2-bromophenyl)methyl]-4-phenylcyclohexan-1-one
CID 63399765
cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
CID 129407996
2-cycloheptyl-4-phenylcyclohexan-1-one
CID 82928864
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-4-phenylcyclohexan-1-one?
The IUPAC name of 2-(diethoxymethyl)-4-phenylcyclohexan-1-one (CID 115480729) is 2-(diethoxymethyl)-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(diethoxymethyl)-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-(diethoxymethyl)-4-phenylcyclohexan-1-one is CCOC(OCC)C1CC(c2ccccc2)CCC1=O.
What is the InChIKey of 2-(diethoxymethyl)-4-phenylcyclohexan-1-one?
The InChIKey is ATQIGYVPKZXDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-19-17(20-4-2)15-12-14(10-11-16(15)18)13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3.
What are the key properties of 2-(diethoxymethyl)-4-phenylcyclohexan-1-one?
2-(diethoxymethyl)-4-phenylcyclohexan-1-one has a molecular weight of 276.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 115480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).