5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile

C17H23N — CID 14992018

IUPAC5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C17H23N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h6,8,10,15-16H,5,7,9H2,1-4H3
InChIKeyHYFUCMPVEAYPEG-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.79
Rot. Bonds1

About 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile

5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 14992018) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID14992018
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C17H23N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h6,8,10,15-16H,5,7,9H2,1-4H3
InChIKeyHYFUCMPVEAYPEG-UHFFFAOYSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576584
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
CID 71323427
2,6,6-trimethylbicyclo[2.2.0]hex-2-ene
CID 123178278
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 141222182
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
7-amino-3,3-dimethylcyclohepta-1,6-diene-1-carbonitrile
CID 137427537
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
N-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)methanimine
CID 143323976
(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
CID 11846611

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 14992018) is 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile is CC1=CC(C#N)=CC(C2C(C)=CCCC2(C)C)C1.
What is the InChIKey of 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HYFUCMPVEAYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h6,8,10,15-16H,5,7,9H2,1-4H3.
What are the key properties of 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 241.38 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 14992018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).