[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate

C16H19NO3 — CID 11011163

IUPAC[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate
SMILESCNC1=C(OC(=O)c2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H19NO3/c1-16(2)9-12(17-3)14(13(18)10-16)20-15(19)11-7-5-4-6-8-11/h4-8,17H,9-10H2,1-3H3
InChIKeyOFJMVMWTSZFPCU-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.66
Rot. Bonds3

About [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate

[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate (PubChem CID 11011163) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate.

Molecular Properties

Compound Name[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate
PubChem CID11011163
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate
SMILESCNC1=C(OC(=O)c2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H19NO3/c1-16(2)9-12(17-3)14(13(18)10-16)20-15(19)11-7-5-4-6-8-11/h4-8,17H,9-10H2,1-3H3
InChIKeyOFJMVMWTSZFPCU-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate?
The IUPAC name of [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate (CID 11011163) is [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate.
What is the SMILES notation for [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate?
The canonical SMILES for [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate is CNC1=C(OC(=O)c2ccccc2)C(=O)CC(C)(C)C1.
What is the InChIKey of [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate?
The InChIKey is OFJMVMWTSZFPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)9-12(17-3)14(13(18)10-16)20-15(19)11-7-5-4-6-8-11/h4-8,17H,9-10H2,1-3H3.
What are the key properties of [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate?
[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate has a molecular weight of 273.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate is sourced from PubChem (CID 11011163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).