3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile

C21H35NO — CID 54255685

IUPAC3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCC1CCC(COC2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-4-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-5-16-22/h5,7,18-21H,2-4,6,8-15,17H2,1H3
InChIKeyQZXCAHIUZNMYFE-UHFFFAOYSA-N
MW317.52 g/mol
LogP6.03
Rot. Bonds8

About 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile

3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (PubChem CID 54255685) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
PubChem CID54255685
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCC1CCC(COC2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-4-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-5-16-22/h5,7,18-21H,2-4,6,8-15,17H2,1H3
InChIKeyQZXCAHIUZNMYFE-UHFFFAOYSA-N
XLogP6.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
1-methyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane
CID 20516714
3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827
1-ethenyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886323
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
CID 54541006
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (CID 54255685) is 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile is CCCCCC1CCC(COC2CCC(C=CC#N)CC2)CC1.
What is the InChIKey of 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The InChIKey is QZXCAHIUZNMYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-5-16-22/h5,7,18-21H,2-4,6,8-15,17H2,1H3.
What are the key properties of 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile has a molecular weight of 317.52 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 54255685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).