(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile

C13H17N — CID 167071548

IUPAC(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile
SMILESC=CC1CCCC(C)=C1/C=C(\C)C#N
InChIInChI=1S/C13H17N/c1-4-12-7-5-6-11(3)13(12)8-10(2)9-14/h4,8,12H,1,5-7H2,2-3H3/b10-8+
InChIKeyOTKAAJIVWTYZKV-CSKARUKUSA-N
MW187.29 g/mol
LogP3.76
Rot. Bonds2

About (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile

(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile (PubChem CID 167071548) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile
PubChem CID167071548
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile
SMILESC=CC1CCCC(C)=C1/C=C(\C)C#N
InChIInChI=1S/C13H17N/c1-4-12-7-5-6-11(3)13(12)8-10(2)9-14/h4,8,12H,1,5-7H2,2-3H3/b10-8+
InChIKeyOTKAAJIVWTYZKV-CSKARUKUSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile (CID 167071548) is (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile is C=CC1CCCC(C)=C1/C=C(\C)C#N.
What is the InChIKey of (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile?
The InChIKey is OTKAAJIVWTYZKV-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17N/c1-4-12-7-5-6-11(3)13(12)8-10(2)9-14/h4,8,12H,1,5-7H2,2-3H3/b10-8+.
What are the key properties of (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile?
(E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-ethenyl-2-methylcyclohexen-1-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 167071548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).