6-hydroxy-4,4-dimethyl-3-oxohexanenitrile

C8H13NO2 — CID 102265691

IUPAC6-hydroxy-4,4-dimethyl-3-oxohexanenitrile
SMILESCC(C)(CCO)C(=O)CC#N
InChIInChI=1S/C8H13NO2/c1-8(2,4-6-10)7(11)3-5-9/h10H,3-4,6H2,1-2H3
InChIKeyYFNZKHXUGAQUDQ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.88
Rot. Bonds4

About 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile

6-hydroxy-4,4-dimethyl-3-oxohexanenitrile (PubChem CID 102265691) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name6-hydroxy-4,4-dimethyl-3-oxohexanenitrile
PubChem CID102265691
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name6-hydroxy-4,4-dimethyl-3-oxohexanenitrile
SMILESCC(C)(CCO)C(=O)CC#N
InChIInChI=1S/C8H13NO2/c1-8(2,4-6-10)7(11)3-5-9/h10H,3-4,6H2,1-2H3
InChIKeyYFNZKHXUGAQUDQ-UHFFFAOYSA-N
XLogP0.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4,4-dimethyl-3-oxopentanenitrile
CID 87092492
2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 104920642
2-(2-cyanoacetyl)-2-methylpropanediimidamide
CID 151732695
6-hydroxy-2,4,4-trimethylhexan-3-one
CID 11615211
(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 95757202
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 106148591
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
3-methylhexan-3-yl 2-cyanoacetate
CID 73011798
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
potassium;hydride;3-oxobutanenitrile
CID 173335106

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile?
The IUPAC name of 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile (CID 102265691) is 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile is CC(C)(CCO)C(=O)CC#N.
What is the InChIKey of 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile?
The InChIKey is YFNZKHXUGAQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,4-6-10)7(11)3-5-9/h10H,3-4,6H2,1-2H3.
What are the key properties of 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile?
6-hydroxy-4,4-dimethyl-3-oxohexanenitrile has a molecular weight of 155.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 102265691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).