3-hydroxy-3-methylhexanenitrile

C7H13NO — CID 11819094

IUPAC3-hydroxy-3-methylhexanenitrile
SMILESCCCC(C)(O)CC#N
InChIInChI=1S/C7H13NO/c1-3-4-7(2,9)5-6-8/h9H,3-5H2,1-2H3
InChIKeySIDUPRQBHBZUIA-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 3-hydroxy-3-methylhexanenitrile

3-hydroxy-3-methylhexanenitrile (PubChem CID 11819094) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-hydroxy-3-methylhexanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylhexanenitrile
PubChem CID11819094
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-hydroxy-3-methylhexanenitrile
SMILESCCCC(C)(O)CC#N
InChIInChI=1S/C7H13NO/c1-3-4-7(2,9)5-6-8/h9H,3-5H2,1-2H3
InChIKeySIDUPRQBHBZUIA-UHFFFAOYSA-N
XLogP1.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-propylhexanenitrile
CID 114867092
2-hydroxy-2-methylpentanenitrile
CID 10898680
ethane;3-ethyl-3-methylhexanenitrile
CID 145394451
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247
(2R)-1-amino-2-methylpentan-2-ol
CID 51381277
sodium;hydride;3-methylhexan-3-ol
CID 175384887
1-(dipropylamino)-2-methylpentan-2-ol
CID 106291211
1,1,1-trifluoro-4-methylheptan-4-ol
CID 80558654
4,7-dimethylpentadecane-4,7-diol
CID 89335583
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
2-hydroxy-2-methylhexanenitrile
CID 10942429

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylhexanenitrile?
The IUPAC name of 3-hydroxy-3-methylhexanenitrile (CID 11819094) is 3-hydroxy-3-methylhexanenitrile.
What is the SMILES notation for 3-hydroxy-3-methylhexanenitrile?
The canonical SMILES for 3-hydroxy-3-methylhexanenitrile is CCCC(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-methylhexanenitrile?
The InChIKey is SIDUPRQBHBZUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-7(2,9)5-6-8/h9H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-3-methylhexanenitrile?
3-hydroxy-3-methylhexanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylhexanenitrile is sourced from PubChem (CID 11819094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).