4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile

C21H37NO — CID 19899818

IUPAC4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCOCC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h18-21H,2-15,17H2,1H3
InChIKeyYGNULRWDYPRSFV-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.11
Rot. Bonds9

About 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile

4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 19899818) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID19899818
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCOCC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h18-21H,2-15,17H2,1H3
InChIKeyYGNULRWDYPRSFV-UHFFFAOYSA-N
XLogP6.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile (CID 19899818) is 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile is CCCCCOCC1CCC(CCC2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is YGNULRWDYPRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h18-21H,2-15,17H2,1H3.
What are the key properties of 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19899818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).