4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile

C15H25NO — CID 177152562

IUPAC4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile
SMILESCCCCC12CCC(C#N)(CC1C)CC2OC
InChIInChI=1S/C15H25NO/c1-4-5-6-15-8-7-14(11-16,9-12(15)2)10-13(15)17-3/h12-13H,4-10H2,1-3H3
InChIKeyLYWTXGNWNMNECC-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.91
Rot. Bonds4

About 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile

4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile (PubChem CID 177152562) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile
PubChem CID177152562
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile
SMILESCCCCC12CCC(C#N)(CC1C)CC2OC
InChIInChI=1S/C15H25NO/c1-4-5-6-15-8-7-14(11-16,9-12(15)2)10-13(15)17-3/h12-13H,4-10H2,1-3H3
InChIKeyLYWTXGNWNMNECC-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(1-pentylcyclopropyl) cyanate
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3-butyl-3-methyloxirane-2-carbonitrile
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1-butyl-2-methyl-1-propylcyclopropane
CID 123815284
1-hexyl-3-methylcyclopentane-1-carbonitrile
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(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56625350
1-butyl-1,3-dimethylcyclopentane
CID 123273889
6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
CID 91294602
2-methoxy-1,1,5-trimethylcyclohexane
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CID 65378716

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile?
The IUPAC name of 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile (CID 177152562) is 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile.
What is the SMILES notation for 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile?
The canonical SMILES for 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile is CCCCC12CCC(C#N)(CC1C)CC2OC.
What is the InChIKey of 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile?
The InChIKey is LYWTXGNWNMNECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-5-6-15-8-7-14(11-16,9-12(15)2)10-13(15)17-3/h12-13H,4-10H2,1-3H3.
What are the key properties of 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile?
4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile has a molecular weight of 235.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methoxy-5-methylbicyclo[2.2.2]octane-1-carbonitrile is sourced from PubChem (CID 177152562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).