2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one

C16H20O4 — CID 62745199

IUPAC2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
SMILESCOC(OC)C(=O)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C16H20O4/c1-19-16(20-2)15(18)13-10-12(8-9-14(13)17)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3
InChIKeyKVNOZSZCBWLCMD-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.33
Rot. Bonds5

About 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one

2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one (PubChem CID 62745199) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
PubChem CID62745199
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
SMILESCOC(OC)C(=O)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C16H20O4/c1-19-16(20-2)15(18)13-10-12(8-9-14(13)17)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3
InChIKeyKVNOZSZCBWLCMD-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one?
The IUPAC name of 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one (CID 62745199) is 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one is COC(OC)C(=O)C1CC(c2ccccc2)CCC1=O.
What is the InChIKey of 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one?
The InChIKey is KVNOZSZCBWLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-16(20-2)15(18)13-10-12(8-9-14(13)17)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one?
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one has a molecular weight of 276.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 62745199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).