1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile

C13H23NO — CID 65392157

IUPAC1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO/c1-12(2)6-8-13(11-14,9-7-12)5-4-10-15-3/h4-10H2,1-3H3
InChIKeyCBCQAPVFPLYSPH-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.52
Rot. Bonds4

About 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65392157) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65392157
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO/c1-12(2)6-8-13(11-14,9-7-12)5-4-10-15-3/h4-10H2,1-3H3
InChIKeyCBCQAPVFPLYSPH-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.52
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-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
1-(3-methoxypropyl)cyclobutane-1-carbonitrile
CID 65376205
1-(4-methoxybutyl)cyclooctane-1-carbonitrile
CID 104650536
1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
CID 103415019
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
CID 104650527
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389777
1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 10725971
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexane-1-carbonitrile
CID 104568485
1-(3-hydroxypropyl)cyclopropane-1-carbonitrile
CID 130514511
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390367

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 65392157) is 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile is COCCCC1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is CBCQAPVFPLYSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-12(2)6-8-13(11-14,9-7-12)5-4-10-15-3/h4-10H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65392157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).