1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

C21H37NO — CID 18596806

IUPAC1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(COCC)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(16-22,15-13-20)17-23-4-2/h18-20H,3-15,17H2,1-2H3
InChIKeyOIUWIKGGJCXXGR-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.11
Rot. Bonds8

About 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 18596806) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID18596806
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(COCC)CC2)CC1
InChIInChI=1S/C21H37NO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(16-22,15-13-20)17-23-4-2/h18-20H,3-15,17H2,1-2H3
InChIKeyOIUWIKGGJCXXGR-UHFFFAOYSA-N
XLogP6.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (CID 18596806) is 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCC1CCC(C2CCC(C#N)(COCC)CC2)CC1.
What is the InChIKey of 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is OIUWIKGGJCXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(16-22,15-13-20)17-23-4-2/h18-20H,3-15,17H2,1-2H3.
What are the key properties of 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).