2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile

C27H39N — CID 102093471

IUPAC2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile
SMILESCCCCCC1=C(C#N)CC(C2CCC(c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C27H39N/c1-3-5-6-8-22-17-18-26(19-27(22)20-28)25-15-13-24(14-16-25)23-11-9-21(7-4-2)10-12-23/h9-12,24-26H,3-8,13-19H2,1-2H3
InChIKeyZMGCYLQNDYCUSP-UHFFFAOYSA-N
MW377.62 g/mol
LogP8.11
Rot. Bonds8

About 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile

2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile (PubChem CID 102093471) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile
PubChem CID102093471
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile
SMILESCCCCCC1=C(C#N)CC(C2CCC(c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C27H39N/c1-3-5-6-8-22-17-18-26(19-27(22)20-28)25-15-13-24(14-16-25)23-11-9-21(7-4-2)10-12-23/h9-12,24-26H,3-8,13-19H2,1-2H3
InChIKeyZMGCYLQNDYCUSP-UHFFFAOYSA-N
XLogP8.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 141052812

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile?
The IUPAC name of 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile (CID 102093471) is 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile.
What is the SMILES notation for 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile?
The canonical SMILES for 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile is CCCCCC1=C(C#N)CC(C2CCC(c3ccc(CCC)cc3)CC2)CC1.
What is the InChIKey of 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile?
The InChIKey is ZMGCYLQNDYCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N/c1-3-5-6-8-22-17-18-26(19-27(22)20-28)25-15-13-24(14-16-25)23-11-9-21(7-4-2)10-12-23/h9-12,24-26H,3-8,13-19H2,1-2H3.
What are the key properties of 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile?
2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile has a molecular weight of 377.62 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5-[4-(4-propylphenyl)cyclohexyl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 102093471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).