3-hydroxy-3-propylhexanenitrile

C9H17NO — CID 114867092

IUPAC3-hydroxy-3-propylhexanenitrile
SMILESCCCC(O)(CC#N)CCC
InChIInChI=1S/C9H17NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-7H2,1-2H3
InChIKeyZKSINBNVVNDRLF-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.23
Rot. Bonds5

About 3-hydroxy-3-propylhexanenitrile

3-hydroxy-3-propylhexanenitrile (PubChem CID 114867092) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-hydroxy-3-propylhexanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-propylhexanenitrile
PubChem CID114867092
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-hydroxy-3-propylhexanenitrile
SMILESCCCC(O)(CC#N)CCC
InChIInChI=1S/C9H17NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-7H2,1-2H3
InChIKeyZKSINBNVVNDRLF-UHFFFAOYSA-N
XLogP2.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-methylhexanenitrile
CID 11819094
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
ethane;3-ethyl-3-methylhexanenitrile
CID 145394451
2-hydroxy-2-methylpentanenitrile
CID 10898680
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247
4-ethyl-7,7-dimethyloctan-4-ol
CID 59856312
4-propyldeca-6,7-dien-4-ol
CID 25215152
2-ethyl-3-hydroxy-3-propylhexanenitrile
CID 114867109
3-ethyl-3-hydroxy-4-methylhexanenitrile
CID 139781293
5-hydroxy-6-methyl-5-propyloctanenitrile
CID 139781343
butane-1,1,1-triol;hydrochloride
CID 140976874

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propylhexanenitrile?
The IUPAC name of 3-hydroxy-3-propylhexanenitrile (CID 114867092) is 3-hydroxy-3-propylhexanenitrile.
What is the SMILES notation for 3-hydroxy-3-propylhexanenitrile?
The canonical SMILES for 3-hydroxy-3-propylhexanenitrile is CCCC(O)(CC#N)CCC.
What is the InChIKey of 3-hydroxy-3-propylhexanenitrile?
The InChIKey is ZKSINBNVVNDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-3-propylhexanenitrile?
3-hydroxy-3-propylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propylhexanenitrile is sourced from PubChem (CID 114867092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).