1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile

C18H26N2O — CID 166634985

IUPAC1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile
SMILESCC1=C(/C=C/C(=O)N2CCC(C#N)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H26N2O/c1-14-5-4-10-18(2,3)16(14)6-7-17(21)20-11-8-15(13-19)9-12-20/h6-7,15H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyCLSIYHNJKZDCOO-VOTSOKGWSA-N
MW286.42 g/mol
LogP3.83
Rot. Bonds2

About 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile

1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile (PubChem CID 166634985) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile
PubChem CID166634985
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile
SMILESCC1=C(/C=C/C(=O)N2CCC(C#N)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H26N2O/c1-14-5-4-10-18(2,3)16(14)6-7-17(21)20-11-8-15(13-19)9-12-20/h6-7,15H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyCLSIYHNJKZDCOO-VOTSOKGWSA-N
XLogP3.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile (CID 166634985) is 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile is CC1=C(/C=C/C(=O)N2CCC(C#N)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile?
The InChIKey is CLSIYHNJKZDCOO-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-5-4-10-18(2,3)16(14)6-7-17(21)20-11-8-15(13-19)9-12-20/h6-7,15H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile?
1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 166634985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).