4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile

C16H29NO — CID 65393896

IUPAC4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCOCCC(C)C)CC1
InChIInChI=1S/C16H29NO/c1-4-15-5-8-16(13-17,9-6-15)10-12-18-11-7-14(2)3/h14-15H,4-12H2,1-3H3
InChIKeyRNCDZGYHALVVPG-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.55
Rot. Bonds7

About 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile

4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile (PubChem CID 65393896) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile
PubChem CID65393896
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCOCCC(C)C)CC1
InChIInChI=1S/C16H29NO/c1-4-15-5-8-16(13-17,9-6-15)10-12-18-11-7-14(2)3/h14-15H,4-12H2,1-3H3
InChIKeyRNCDZGYHALVVPG-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.55
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-[2-(3-methylbutoxy)ethyl]-4-propylcyclohexane-1-carbonitrile
CID 65423679
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexane-1-carbonitrile
CID 104568485
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389777
4-methyl-1-(4-methylpentyl)cyclohexane-1-carbonitrile
CID 83168273
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
CID 65379131
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65409378
1-(chloromethyl)-3-ethylcyclopentane-1-carbonitrile
CID 130559183
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile (CID 65393896) is 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile is CCC1CCC(C#N)(CCOCCC(C)C)CC1.
What is the InChIKey of 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is RNCDZGYHALVVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-4-15-5-8-16(13-17,9-6-15)10-12-18-11-7-14(2)3/h14-15H,4-12H2,1-3H3.
What are the key properties of 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile?
4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 251.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65393896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).