3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile

C15H21N — CID 5154681

IUPAC3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC#N
InChIInChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyYOYODHNOTKUUDY-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.54
Rot. Bonds2

About 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile

3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile (PubChem CID 5154681) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
PubChem CID5154681
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC#N
InChIInChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyYOYODHNOTKUUDY-UHFFFAOYSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile?
The IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile (CID 5154681) is 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile is CC(C=CC1=C(C)CCCC1(C)C)=CC#N.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile?
The InChIKey is YOYODHNOTKUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile?
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile has a molecular weight of 215.34 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 5154681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).