5-hydroxy-4-methylhexanenitrile

C7H13NO — CID 130122658

IUPAC5-hydroxy-4-methylhexanenitrile
SMILESCC(O)C(C)CCC#N
InChIInChI=1S/C7H13NO/c1-6(7(2)9)4-3-5-8/h6-7,9H,3-4H2,1-2H3
InChIKeyNYJHUADBWDWHCR-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.31
Rot. Bonds3

About 5-hydroxy-4-methylhexanenitrile

5-hydroxy-4-methylhexanenitrile (PubChem CID 130122658) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-hydroxy-4-methylhexanenitrile.

Molecular Properties

Compound Name5-hydroxy-4-methylhexanenitrile
PubChem CID130122658
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name5-hydroxy-4-methylhexanenitrile
SMILESCC(O)C(C)CCC#N
InChIInChI=1S/C7H13NO/c1-6(7(2)9)4-3-5-8/h6-7,9H,3-4H2,1-2H3
InChIKeyNYJHUADBWDWHCR-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyloct-6-yn-2-ol
CID 104810026
4-methylheptanedinitrile
CID 12673956
2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
CID 87077983
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
(2S)-2-hydroxypentanedinitrile
CID 98062050
4-amino-4-hydroxybutanenitrile
CID 88688773
(2R)-3-methylhexan-2-ol
CID 88692749
4-methyl-5-oxohexanenitrile
CID 11564477
2-amino-5-cyano-N,3-dimethylpentanamide
CID 174428654
4-methylsulfanylpentanenitrile
CID 126971417
(4R)-5,5,5-trifluoro-4-hydroxypentanenitrile
CID 10725545
5-methyl-4-sulfanylhexanenitrile
CID 134606698

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methylhexanenitrile?
The IUPAC name of 5-hydroxy-4-methylhexanenitrile (CID 130122658) is 5-hydroxy-4-methylhexanenitrile.
What is the SMILES notation for 5-hydroxy-4-methylhexanenitrile?
The canonical SMILES for 5-hydroxy-4-methylhexanenitrile is CC(O)C(C)CCC#N.
What is the InChIKey of 5-hydroxy-4-methylhexanenitrile?
The InChIKey is NYJHUADBWDWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(7(2)9)4-3-5-8/h6-7,9H,3-4H2,1-2H3.
What are the key properties of 5-hydroxy-4-methylhexanenitrile?
5-hydroxy-4-methylhexanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylhexanenitrile is sourced from PubChem (CID 130122658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).