4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

C21H37NO — CID 20516716

IUPAC4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(OCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-18-12-14-21(15-13-18)23-17-20-10-8-19(16-22)9-11-20/h18-21H,2-15,17H2,1H3
InChIKeyVFYSOBPPBBDMDA-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.25
Rot. Bonds9

About 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile

4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 20516716) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
PubChem CID20516716
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(OCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-18-12-14-21(15-13-18)23-17-20-10-8-19(16-22)9-11-20/h18-21H,2-15,17H2,1H3
InChIKeyVFYSOBPPBBDMDA-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
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

1-methyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane
CID 20516714
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19899818
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
1-ethenyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886323
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1,4-dihexylcyclohexane
CID 22947938

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile (CID 20516716) is 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is CCCCCCCC1CCC(OCC2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is VFYSOBPPBBDMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-5-6-7-18-12-14-21(15-13-18)23-17-20-10-8-19(16-22)9-11-20/h18-21H,2-15,17H2,1H3.
What are the key properties of 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile?
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 20516716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).