3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile

C17H19NO2 — CID 151773547

IUPAC3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C)cc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H19NO2/c1-12-5-7-14(8-6-12)17(20-4)9-13(10-18)15(19)16(2,3)11-17/h5-9H,11H2,1-4H3
InChIKeyRTCBJNBRSBZGIR-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.29
Rot. Bonds2

About 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile

3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile (PubChem CID 151773547) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile
PubChem CID151773547
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C)cc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H19NO2/c1-12-5-7-14(8-6-12)17(20-4)9-13(10-18)15(19)16(2,3)11-17/h5-9H,11H2,1-4H3
InChIKeyRTCBJNBRSBZGIR-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile (CID 151773547) is 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile is COC1(c2ccc(C)cc2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is RTCBJNBRSBZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-5-7-14(8-6-12)17(20-4)9-13(10-18)15(19)16(2,3)11-17/h5-9H,11H2,1-4H3.
What are the key properties of 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 151773547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).