1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile

C21H31NO — CID 18596982

IUPAC1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(C2(C#N)CCC(CCC)CC2)cc1
InChIInChI=1S/C21H31NO/c1-3-5-6-16-23-20-10-8-19(9-11-20)21(17-22)14-12-18(7-4-2)13-15-21/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyAPDRBCITWIVXST-UHFFFAOYSA-N
MW313.49 g/mol
LogP6.01
Rot. Bonds8

About 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile

1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 18596982) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID18596982
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(C2(C#N)CCC(CCC)CC2)cc1
InChIInChI=1S/C21H31NO/c1-3-5-6-16-23-20-10-8-19(9-11-20)21(17-22)14-12-18(7-4-2)13-15-21/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyAPDRBCITWIVXST-UHFFFAOYSA-N
XLogP6.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 56.01
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-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
4-heptyl-1-(2-propylpyrimidin-5-yl)cyclohexane-1-carbonitrile
CID 18596707
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-(1,2-dimethylcyclopropyl)-4-pentoxybenzene
CID 155310542

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile (CID 18596982) is 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile is CCCCCOc1ccc(C2(C#N)CCC(CCC)CC2)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is APDRBCITWIVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-3-5-6-16-23-20-10-8-19(9-11-20)21(17-22)14-12-18(7-4-2)13-15-21/h8-11,18H,3-7,12-16H2,1-2H3.
What are the key properties of 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile?
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 313.49 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).