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

C25H33N — CID 139870577

IUPAC4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
SMILESC=CC1CCC2CC(C3CCC(c4ccc(C#N)cc4)CC3)CCC2C1
InChIInChI=1S/C25H33N/c1-2-18-3-8-25-16-24(14-13-23(25)15-18)22-11-9-21(10-12-22)20-6-4-19(17-26)5-7-20/h2,4-7,18,21-25H,1,3,8-16H2
InChIKeyOGWDHSBUIJZWID-UHFFFAOYSA-N
MW347.55 g/mol
LogP6.85
Rot. Bonds3

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

4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile (PubChem CID 139870577) has the molecular formula C25H33N and a molecular weight of 347.55 g/mol. Its IUPAC name is 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
PubChem CID139870577
Molecular FormulaC25H33N
Molecular Weight347.55 g/mol
Exact Mass347.26
IUPAC Name4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
SMILESC=CC1CCC2CC(C3CCC(c4ccc(C#N)cc4)CC3)CCC2C1
InChIInChI=1S/C25H33N/c1-2-18-3-8-25-16-24(14-13-23(25)15-18)22-11-9-21(10-12-22)20-6-4-19(17-26)5-7-20/h2,4-7,18,21-25H,1,3,8-16H2
InChIKeyOGWDHSBUIJZWID-UHFFFAOYSA-N
XLogP6.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 56.85
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

4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
2-ethenyl-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139847576
2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869426
2-ethenyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384709
2-ethenyl-6-(4-ethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384906

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile (CID 139870577) is 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile is C=CC1CCC2CC(C3CCC(c4ccc(C#N)cc4)CC3)CCC2C1.
What is the InChIKey of 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile?
The InChIKey is OGWDHSBUIJZWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N/c1-2-18-3-8-25-16-24(14-13-23(25)15-18)22-11-9-21(10-12-22)20-6-4-19(17-26)5-7-20/h2,4-7,18,21-25H,1,3,8-16H2.
What are the key properties of 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile?
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile has a molecular weight of 347.55 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile is sourced from PubChem (CID 139870577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).