1-(4-methoxybutyl)cyclooctane-1-carbonitrile

C14H25NO — CID 104650536

IUPAC1-(4-methoxybutyl)cyclooctane-1-carbonitrile
SMILESCOCCCCC1(C#N)CCCCCCC1
InChIInChI=1S/C14H25NO/c1-16-12-8-7-11-14(13-15)9-5-3-2-4-6-10-14/h2-12H2,1H3
InChIKeyHUGDDMLAYZBSCG-UHFFFAOYSA-N
MW223.36 g/mol
LogP4.06
Rot. Bonds5

About 1-(4-methoxybutyl)cyclooctane-1-carbonitrile

1-(4-methoxybutyl)cyclooctane-1-carbonitrile (PubChem CID 104650536) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-(4-methoxybutyl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxybutyl)cyclooctane-1-carbonitrile
PubChem CID104650536
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-(4-methoxybutyl)cyclooctane-1-carbonitrile
SMILESCOCCCCC1(C#N)CCCCCCC1
InChIInChI=1S/C14H25NO/c1-16-12-8-7-11-14(13-15)9-5-3-2-4-6-10-14/h2-12H2,1H3
InChIKeyHUGDDMLAYZBSCG-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 54.06
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-(3-methoxypropyl)cyclobutane-1-carbonitrile
CID 65376205
1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
CID 103415019
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
CID 104650527
1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65392157
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-(4-chlorobutyl)cyclohexane-1-carbonitrile
CID 165451410
1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
CID 65378042
1-(3-methylsulfonylpropyl)cycloheptane-1-carbonitrile
CID 65391693
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(4-methoxybutyl)cyclooctane-1-carbonitrile (CID 104650536) is 1-(4-methoxybutyl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxybutyl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxybutyl)cyclooctane-1-carbonitrile is COCCCCC1(C#N)CCCCCCC1.
What is the InChIKey of 1-(4-methoxybutyl)cyclooctane-1-carbonitrile?
The InChIKey is HUGDDMLAYZBSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-16-12-8-7-11-14(13-15)9-5-3-2-4-6-10-14/h2-12H2,1H3.
What are the key properties of 1-(4-methoxybutyl)cyclooctane-1-carbonitrile?
1-(4-methoxybutyl)cyclooctane-1-carbonitrile has a molecular weight of 223.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 104650536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).