3-hydroxy-2,2,3-trimethyloctanenitrile

C11H21NO — CID 80560062

IUPAC3-hydroxy-2,2,3-trimethyloctanenitrile
SMILESCCCCCC(C)(O)C(C)(C)C#N
InChIInChI=1S/C11H21NO/c1-5-6-7-8-11(4,13)10(2,3)9-12/h13H,5-8H2,1-4H3
InChIKeyGTTTXMWKWDDDNV-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.87
Rot. Bonds5

About 3-hydroxy-2,2,3-trimethyloctanenitrile

3-hydroxy-2,2,3-trimethyloctanenitrile (PubChem CID 80560062) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyloctanenitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyloctanenitrile
PubChem CID80560062
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-hydroxy-2,2,3-trimethyloctanenitrile
SMILESCCCCCC(C)(O)C(C)(C)C#N
InChIInChI=1S/C11H21NO/c1-5-6-7-8-11(4,13)10(2,3)9-12/h13H,5-8H2,1-4H3
InChIKeyGTTTXMWKWDDDNV-UHFFFAOYSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
2-hydroxy-2-methylhexanenitrile
CID 10942429
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 147580819
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
azane;5,6-dibutylundecane-5,6-diol;hydrate
CID 175455322
13-methylheptacosan-13-ol
CID 87343529
2-methyldodecan-2-ol
CID 547702
2-cyano-2-methyldecanoic acid
CID 22420429
2-acetyl-2-methyldecanenitrile
CID 65395667
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
1-bromo-1,1-difluoro-2-methyloctan-2-ol
CID 107140438

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyloctanenitrile?
The IUPAC name of 3-hydroxy-2,2,3-trimethyloctanenitrile (CID 80560062) is 3-hydroxy-2,2,3-trimethyloctanenitrile.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyloctanenitrile?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyloctanenitrile is CCCCCC(C)(O)C(C)(C)C#N.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyloctanenitrile?
The InChIKey is GTTTXMWKWDDDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-6-7-8-11(4,13)10(2,3)9-12/h13H,5-8H2,1-4H3.
What are the key properties of 3-hydroxy-2,2,3-trimethyloctanenitrile?
3-hydroxy-2,2,3-trimethyloctanenitrile has a molecular weight of 183.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyloctanenitrile is sourced from PubChem (CID 80560062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).