4-butyl-4-hydroxyoctanenitrile

C12H23NO — CID 14900501

IUPAC4-butyl-4-hydroxyoctanenitrile
SMILESCCCCC(O)(CCC#N)CCCC
InChIInChI=1S/C12H23NO/c1-3-5-8-12(14,9-6-4-2)10-7-11-13/h14H,3-10H2,1-2H3
InChIKeyGUDNYEZOPPSCOR-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.40
Rot. Bonds8

About 4-butyl-4-hydroxyoctanenitrile

4-butyl-4-hydroxyoctanenitrile (PubChem CID 14900501) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-butyl-4-hydroxyoctanenitrile.

Molecular Properties

Compound Name4-butyl-4-hydroxyoctanenitrile
PubChem CID14900501
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-butyl-4-hydroxyoctanenitrile
SMILESCCCCC(O)(CCC#N)CCCC
InChIInChI=1S/C12H23NO/c1-3-5-8-12(14,9-6-4-2)10-7-11-13/h14H,3-10H2,1-2H3
InChIKeyGUDNYEZOPPSCOR-UHFFFAOYSA-N
XLogP3.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxyoctanenitrile?
The IUPAC name of 4-butyl-4-hydroxyoctanenitrile (CID 14900501) is 4-butyl-4-hydroxyoctanenitrile.
What is the SMILES notation for 4-butyl-4-hydroxyoctanenitrile?
The canonical SMILES for 4-butyl-4-hydroxyoctanenitrile is CCCCC(O)(CCC#N)CCCC.
What is the InChIKey of 4-butyl-4-hydroxyoctanenitrile?
The InChIKey is GUDNYEZOPPSCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-5-8-12(14,9-6-4-2)10-7-11-13/h14H,3-10H2,1-2H3.
What are the key properties of 4-butyl-4-hydroxyoctanenitrile?
4-butyl-4-hydroxyoctanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxyoctanenitrile is sourced from PubChem (CID 14900501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).