3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile

C12H19NO — CID 114995454

IUPAC3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
SMILESCC(CC#N)OCC1CC=CCC1C
InChIInChI=1S/C12H19NO/c1-10-5-3-4-6-12(10)9-14-11(2)7-8-13/h3-4,10-12H,5-7,9H2,1-2H3
InChIKeyHFOQCILKXNXZNL-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.91
Rot. Bonds4

About 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile

3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile (PubChem CID 114995454) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile.

Molecular Properties

Compound Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
PubChem CID114995454
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
SMILESCC(CC#N)OCC1CC=CCC1C
InChIInChI=1S/C12H19NO/c1-10-5-3-4-6-12(10)9-14-11(2)7-8-13/h3-4,10-12H,5-7,9H2,1-2H3
InChIKeyHFOQCILKXNXZNL-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile
CID 163535795
(1r,2r,6s)-[(2s)-Oxiran-2-yl]-2-methylcyclohex-3-ene-1-carbonitrile
CID 129743513
(1r,2r,6s)-6-[(1r)-1-Hydroxyethyl]-2-methyl-cyclohex-3-ene-1-carbonitrile
CID 129744233
6-Oxiranylcyclohex-3-ene-1-carbonitrile
CID 129746954
(1r,2r,6s)-2-Methyl-6-[(2s)-oxiran-2-yl]cyclohex-3-ene-1-carbonitrile
CID 129759664
(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 134993275
(E)-6-(oxan-4-yl)hex-5-enenitrile
CID 146167064
3,3,3-Trifluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]propanenitrile
CID 113807760
2-Hydroxy-2-(6-methylcyclohex-3-en-1-yl)acetonitrile
CID 20471671
2-(2-Ethylcyclohex-3-en-1-yl)-2-hydroxyacetonitrile
CID 20471675
2-Hydroxy-2-(2-methylcyclohex-3-en-1-yl)acetonitrile
CID 20471683
2-(3-Methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile
CID 22618974

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The IUPAC name of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile (CID 114995454) is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile.
What is the SMILES notation for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The canonical SMILES for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile is CC(CC#N)OCC1CC=CCC1C.
What is the InChIKey of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The InChIKey is HFOQCILKXNXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-5-3-4-6-12(10)9-14-11(2)7-8-13/h3-4,10-12H,5-7,9H2,1-2H3.
What are the key properties of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile is sourced from PubChem (CID 114995454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).