2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile

C12H19NO — CID 114998554

IUPAC2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile
SMILESCC=CCOC1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO/c1-3-4-7-14-12-8-10(2)5-6-11(12)9-13/h3-4,10-12H,5-8H2,1-2H3
InChIKeyPZUQSNSZHOIVGK-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.91
Rot. Bonds3

About 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile

2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile (PubChem CID 114998554) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile
PubChem CID114998554
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile
SMILESCC=CCOC1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO/c1-3-4-7-14-12-8-10(2)5-6-11(12)9-13/h3-4,10-12H,5-8H2,1-2H3
InChIKeyPZUQSNSZHOIVGK-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile (CID 114998554) is 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile is CC=CCOC1CC(C)CCC1C#N.
What is the InChIKey of 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PZUQSNSZHOIVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-7-14-12-8-10(2)5-6-11(12)9-13/h3-4,10-12H,5-8H2,1-2H3.
What are the key properties of 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile?
2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile has a molecular weight of 193.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 114998554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).