2-ethyl-3-hydroxy-3-propylhexanenitrile

C11H21NO — CID 114867109

IUPAC2-ethyl-3-hydroxy-3-propylhexanenitrile
SMILESCCCC(O)(CCC)C(C#N)CC
InChIInChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyKZVCNTNQWPAGOU-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.87
Rot. Bonds6

About 2-ethyl-3-hydroxy-3-propylhexanenitrile

2-ethyl-3-hydroxy-3-propylhexanenitrile (PubChem CID 114867109) has the molecular formula C11H21NO and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-3-propylhexanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-3-propylhexanenitrile
PubChem CID114867109
Molecular FormulaC11H21NO
Molecular Weight183.30 g/mol
Exact Mass183.16
IUPAC Name2-ethyl-3-hydroxy-3-propylhexanenitrile
SMILESCCCC(O)(CCC)C(C#N)CC
InChIInChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyKZVCNTNQWPAGOU-UHFFFAOYSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-6-methyl-5-propyloctanenitrile
CID 139781343
butane-1,1,1,2-tetracarbonitrile
CID 175145346
3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
CID 143207449
3-hydroxy-3-methyl-2-propylpentanenitrile
CID 79412188
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
2-hydroxy-2-methylpentanenitrile
CID 10898680
3-hydroxy-3-propylhexanenitrile
CID 114867092
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
2-cyanopentan-2-ylcarbamic acid;2-methylpropan-2-ol
CID 121434520
1-amino-3-propylhexane-2,3-diol
CID 90113292
3-hydroxy-3-methylhexanenitrile
CID 11819094
3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79129208

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-3-propylhexanenitrile?
The IUPAC name of 2-ethyl-3-hydroxy-3-propylhexanenitrile (CID 114867109) is 2-ethyl-3-hydroxy-3-propylhexanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-3-propylhexanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-3-propylhexanenitrile is CCCC(O)(CCC)C(C#N)CC.
What is the InChIKey of 2-ethyl-3-hydroxy-3-propylhexanenitrile?
The InChIKey is KZVCNTNQWPAGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-3-hydroxy-3-propylhexanenitrile?
2-ethyl-3-hydroxy-3-propylhexanenitrile has a molecular weight of 183.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-3-propylhexanenitrile is sourced from PubChem (CID 114867109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).