2-(hydroxymethyl)undecanenitrile

C12H23NO — CID 63215515

IUPAC2-(hydroxymethyl)undecanenitrile
SMILESCCCCCCCCCC(C#N)CO
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-12(10-13)11-14/h12,14H,2-9,11H2,1H3
InChIKeyDPHVBZQLWOBDEL-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.26
Rot. Bonds9

About 2-(hydroxymethyl)undecanenitrile

2-(hydroxymethyl)undecanenitrile (PubChem CID 63215515) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)undecanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)undecanenitrile
PubChem CID63215515
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-(hydroxymethyl)undecanenitrile
SMILESCCCCCCCCCC(C#N)CO
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-12(10-13)11-14/h12,14H,2-9,11H2,1H3
InChIKeyDPHVBZQLWOBDEL-UHFFFAOYSA-N
XLogP3.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)undecanenitrile 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

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-propylhexadecanenitrile
CID 54538320
4-cyanoundecanamide
CID 71433018
(4S)-4-(hydroxymethyl)tetradecanenitrile
CID 134853842
2-pentyltridecan-1-ol
CID 19896300
2-pentyldodecan-1-ol
CID 23125768
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-nonylundecan-1-ol
CID 14397092
2-pentadecylpropane-1,3-diol
CID 91351654

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)undecanenitrile?
The IUPAC name of 2-(hydroxymethyl)undecanenitrile (CID 63215515) is 2-(hydroxymethyl)undecanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)undecanenitrile?
The canonical SMILES for 2-(hydroxymethyl)undecanenitrile is CCCCCCCCCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)undecanenitrile?
The InChIKey is DPHVBZQLWOBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-12(10-13)11-14/h12,14H,2-9,11H2,1H3.
What are the key properties of 2-(hydroxymethyl)undecanenitrile?
2-(hydroxymethyl)undecanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)undecanenitrile is sourced from PubChem (CID 63215515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).