4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

C26H37N — CID 139837440

IUPAC4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESCC1CCC(CCC2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1
InChIInChI=1S/C26H37N/c1-19-2-4-20(5-3-19)6-7-21-8-13-26-17-25(15-14-24(26)16-21)23-11-9-22(18-27)10-12-23/h9-12,19-21,24-26H,2-8,13-17H2,1H3
InChIKeyCDJFGQJITNJCKZ-UHFFFAOYSA-N
MW363.59 g/mol
LogP7.46
Rot. Bonds4

About 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (PubChem CID 139837440) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
PubChem CID139837440
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Name4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESCC1CCC(CCC2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1
InChIInChI=1S/C26H37N/c1-19-2-4-20(5-3-19)6-7-21-8-13-26-17-25(15-14-24(26)16-21)23-11-9-22(18-27)10-12-23/h9-12,19-21,24-26H,2-8,13-17H2,1H3
InChIKeyCDJFGQJITNJCKZ-UHFFFAOYSA-N
XLogP7.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile
CID 58840173
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423
2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837637
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837443

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (CID 139837440) is 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is CC1CCC(CCC2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1.
What is the InChIKey of 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The InChIKey is CDJFGQJITNJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N/c1-19-2-4-20(5-3-19)6-7-21-8-13-26-17-25(15-14-24(26)16-21)23-11-9-22(18-27)10-12-23/h9-12,19-21,24-26H,2-8,13-17H2,1H3.
What are the key properties of 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile has a molecular weight of 363.59 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 139837440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).