4-methyl-4-(3-methylbutoxy)hexanenitrile

C12H23NO — CID 123469922

IUPAC4-methyl-4-(3-methylbutoxy)hexanenitrile
SMILESCCC(C)(CCC#N)OCCC(C)C
InChIInChI=1S/C12H23NO/c1-5-12(4,8-6-9-13)14-10-7-11(2)3/h11H,5-8,10H2,1-4H3
InChIKeySJAOCRHAYUPRTD-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.52
Rot. Bonds7

About 4-methyl-4-(3-methylbutoxy)hexanenitrile

4-methyl-4-(3-methylbutoxy)hexanenitrile (PubChem CID 123469922) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-methyl-4-(3-methylbutoxy)hexanenitrile.

Molecular Properties

Compound Name4-methyl-4-(3-methylbutoxy)hexanenitrile
PubChem CID123469922
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-methyl-4-(3-methylbutoxy)hexanenitrile
SMILESCCC(C)(CCC#N)OCCC(C)C
InChIInChI=1S/C12H23NO/c1-5-12(4,8-6-9-13)14-10-7-11(2)3/h11H,5-8,10H2,1-4H3
InChIKeySJAOCRHAYUPRTD-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methylbutoxy)hexanenitrile?
The IUPAC name of 4-methyl-4-(3-methylbutoxy)hexanenitrile (CID 123469922) is 4-methyl-4-(3-methylbutoxy)hexanenitrile.
What is the SMILES notation for 4-methyl-4-(3-methylbutoxy)hexanenitrile?
The canonical SMILES for 4-methyl-4-(3-methylbutoxy)hexanenitrile is CCC(C)(CCC#N)OCCC(C)C.
What is the InChIKey of 4-methyl-4-(3-methylbutoxy)hexanenitrile?
The InChIKey is SJAOCRHAYUPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-12(4,8-6-9-13)14-10-7-11(2)3/h11H,5-8,10H2,1-4H3.
What are the key properties of 4-methyl-4-(3-methylbutoxy)hexanenitrile?
4-methyl-4-(3-methylbutoxy)hexanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylbutoxy)hexanenitrile is sourced from PubChem (CID 123469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).