2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile

C17H26N2 — CID 91556387

IUPAC2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
SMILES[H]/N=C(\C)C1=C(C(C#N)C=C(C)CC)CCC(C)(C)C1
InChIInChI=1S/C17H26N2/c1-6-12(2)9-14(11-18)15-7-8-17(4,5)10-16(15)13(3)19/h9,14,19H,6-8,10H2,1-5H3/b12-9?,19-13+
InChIKeyLHCVZDAJWVEEIE-YQYYSUQYSA-N
MW258.41 g/mol
LogP5.03
Rot. Bonds4

About 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile

2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile (PubChem CID 91556387) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile.

Molecular Properties

Compound Name2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
PubChem CID91556387
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
SMILES[H]/N=C(\C)C1=C(C(C#N)C=C(C)CC)CCC(C)(C)C1
InChIInChI=1S/C17H26N2/c1-6-12(2)9-14(11-18)15-7-8-17(4,5)10-16(15)13(3)19/h9,14,19H,6-8,10H2,1-5H3/b12-9?,19-13+
InChIKeyLHCVZDAJWVEEIE-YQYYSUQYSA-N
XLogP5.03
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-2,4-di(cyclohexen-1-yl)-3-imino-hept-6-enenitrile
CID 278460
2-[3-[2-[[3-(Dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123395344
2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
6-Tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73136161
3-Imino-5,5-dimethylcyclohexene-1-carbonitrile
CID 22672911
Azane;3,5,5-trimethylcyclohex-2-en-1-imine
CID 69864880
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
3-Chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91052456
2-[3-(2-Ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123137506
2-Imino-5-propylcyclohex-3-ene-1-carbonitrile
CID 123153943

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The IUPAC name of 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile (CID 91556387) is 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile.
What is the SMILES notation for 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The canonical SMILES for 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile is [H]/N=C(\C)C1=C(C(C#N)C=C(C)CC)CCC(C)(C)C1.
What is the InChIKey of 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The InChIKey is LHCVZDAJWVEEIE-YQYYSUQYSA-N. The full InChI is InChI=1S/C17H26N2/c1-6-12(2)9-14(11-18)15-7-8-17(4,5)10-16(15)13(3)19/h9,14,19H,6-8,10H2,1-5H3/b12-9?,19-13+.
What are the key properties of 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile has a molecular weight of 258.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile is sourced from PubChem (CID 91556387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).