4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile

C22H31NO — CID 139865141

IUPAC4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
SMILESCCCCCOC1CCC2CC(c3ccc(C#N)cc3)CCC2C1
InChIInChI=1S/C22H31NO/c1-2-3-4-13-24-22-12-11-20-14-19(9-10-21(20)15-22)18-7-5-17(16-23)6-8-18/h5-8,19-22H,2-4,9-15H2,1H3
InChIKeyXNLKMNYUCSKURC-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.82
Rot. Bonds6

About 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile

4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile (PubChem CID 139865141) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
PubChem CID139865141
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
SMILESCCCCCOC1CCC2CC(c3ccc(C#N)cc3)CCC2C1
InChIInChI=1S/C22H31NO/c1-2-3-4-13-24-22-12-11-20-14-19(9-10-21(20)15-22)18-7-5-17(16-23)6-8-18/h5-8,19-22H,2-4,9-15H2,1H3
InChIKeyXNLKMNYUCSKURC-UHFFFAOYSA-N
XLogP5.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865136
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864882
2-methyl-6-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864800
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
CID 18612138
CID 19039151
CID 19039151

Frequently Asked Questions

What is the IUPAC name of 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile (CID 139865141) is 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile is CCCCCOC1CCC2CC(c3ccc(C#N)cc3)CCC2C1.
What is the InChIKey of 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile?
The InChIKey is XNLKMNYUCSKURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-2-3-4-13-24-22-12-11-20-14-19(9-10-21(20)15-22)18-7-5-17(16-23)6-8-18/h5-8,19-22H,2-4,9-15H2,1H3.
What are the key properties of 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile?
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile has a molecular weight of 325.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 139865141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).