3-hydroxy-4,4-dimethyloctanenitrile

C10H19NO — CID 23468083

IUPAC3-hydroxy-4,4-dimethyloctanenitrile
SMILESCCCCC(C)(C)C(O)CC#N
InChIInChI=1S/C10H19NO/c1-4-5-7-10(2,3)9(12)6-8-11/h9,12H,4-7H2,1-3H3
InChIKeyHZXKHMYSBDSWGH-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.48
Rot. Bonds5

About 3-hydroxy-4,4-dimethyloctanenitrile

3-hydroxy-4,4-dimethyloctanenitrile (PubChem CID 23468083) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyloctanenitrile.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyloctanenitrile
PubChem CID23468083
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-hydroxy-4,4-dimethyloctanenitrile
SMILESCCCCC(C)(C)C(O)CC#N
InChIInChI=1S/C10H19NO/c1-4-5-7-10(2,3)9(12)6-8-11/h9,12H,4-7H2,1-3H3
InChIKeyHZXKHMYSBDSWGH-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethyloctanenitrile?
The IUPAC name of 3-hydroxy-4,4-dimethyloctanenitrile (CID 23468083) is 3-hydroxy-4,4-dimethyloctanenitrile.
What is the SMILES notation for 3-hydroxy-4,4-dimethyloctanenitrile?
The canonical SMILES for 3-hydroxy-4,4-dimethyloctanenitrile is CCCCC(C)(C)C(O)CC#N.
What is the InChIKey of 3-hydroxy-4,4-dimethyloctanenitrile?
The InChIKey is HZXKHMYSBDSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-5-7-10(2,3)9(12)6-8-11/h9,12H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-4,4-dimethyloctanenitrile?
3-hydroxy-4,4-dimethyloctanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyloctanenitrile is sourced from PubChem (CID 23468083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).