4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile

C25H45NO — CID 18596830

IUPAC4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(COC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H45NO/c1-3-5-7-8-9-17-25(21-26)18-15-23(16-19-25)20-27-24-13-11-22(12-14-24)10-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyFWWUJLSMZMWJLL-UHFFFAOYSA-N
MW375.64 g/mol
LogP7.81
Rot. Bonds12

About 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile

4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile (PubChem CID 18596830) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
PubChem CID18596830
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC Name4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(COC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H45NO/c1-3-5-7-8-9-17-25(21-26)18-15-23(16-19-25)20-27-24-13-11-22(12-14-24)10-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyFWWUJLSMZMWJLL-UHFFFAOYSA-N
XLogP7.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 57.81
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-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-butyl-1-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597040
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-pentyl-1-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18597062
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile (CID 18596830) is 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(COC2CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is FWWUJLSMZMWJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-3-5-7-8-9-17-25(21-26)18-15-23(16-19-25)20-27-24-13-11-22(12-14-24)10-6-4-2/h22-24H,3-20H2,1-2H3.
What are the key properties of 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile?
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 375.64 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).