(3S)-3-hydroxy-4,4-dimethylpentanenitrile

C7H13NO — CID 93234122

IUPAC(3S)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)[C@@H](O)CC#N
InChIInChI=1S/C7H13NO/c1-7(2,3)6(9)4-5-8/h6,9H,4H2,1-3H3/t6-/m0/s1
InChIKeyGGKHCZSNYKPZMQ-LURJTMIESA-N
MW127.19 g/mol
LogP1.31
Rot. Bonds1

About (3S)-3-hydroxy-4,4-dimethylpentanenitrile

(3S)-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 93234122) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3S)-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID93234122
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3S)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)[C@@H](O)CC#N
InChIInChI=1S/C7H13NO/c1-7(2,3)6(9)4-5-8/h6,9H,4H2,1-3H3/t6-/m0/s1
InChIKeyGGKHCZSNYKPZMQ-LURJTMIESA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

Analyze (3S)-3-hydroxy-4,4-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
3-amino-4,4-dimethylpentanenitrile
CID 87235044
2-tert-butylbutanedinitrile
CID 12656168
3-hydroxypentanedi(15N)nitrile
CID 25240589
3-amino-4,4-dimethylpentanenitrile;hydrochloride
CID 87235043
3-tert-butyl-5,5-dimethylhexanenitrile
CID 88560421
(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
CID 139038009
3,4-dihydroxyhexanenitrile
CID 175092381
4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198
(1-cyano-3,3-dimethylbutan-2-yl) carbamate
CID 89240462
3,4,4,5-tetramethylhex-5-enenitrile
CID 142049934
(3R)-2,2-dimethylhexan-3-ol
CID 7004855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of (3S)-3-hydroxy-4,4-dimethylpentanenitrile (CID 93234122) is (3S)-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for (3S)-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for (3S)-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)[C@@H](O)CC#N.
What is the InChIKey of (3S)-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is GGKHCZSNYKPZMQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)6(9)4-5-8/h6,9H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4,4-dimethylpentanenitrile?
(3S)-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 93234122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).