3-hexylnonanenitrile

C15H29N — CID 174880695

IUPAC3-hexylnonanenitrile
SMILESCCCCCCC(CC#N)CCCCCC
InChIInChI=1S/C15H29N/c1-3-5-7-9-11-15(13-14-16)12-10-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyYUUPESULUFATPA-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.46
Rot. Bonds11

About 3-hexylnonanenitrile

3-hexylnonanenitrile (PubChem CID 174880695) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 3-hexylnonanenitrile.

Molecular Properties

Compound Name3-hexylnonanenitrile
PubChem CID174880695
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name3-hexylnonanenitrile
SMILESCCCCCCC(CC#N)CCCCCC
InChIInChI=1S/C15H29N/c1-3-5-7-9-11-15(13-14-16)12-10-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyYUUPESULUFATPA-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-hexylnonanenitrile 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

3-ethylundecanenitrile
CID 143365530
6-hexyltridecanenitrile
CID 129015600
methyl 10-(cyanomethyl)octadecanoate
CID 10947717
(3R)-3-hydroxynonanenitrile
CID 11298091
13-prop-2-ynylheptacosane
CID 170549839
6,34-bis(prop-2-ynyl)hentetracontane
CID 123247055
9-octyloctadecane
CID 54267850
8-pentylheptadecane
CID 90754347
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
6-pentyldocosane
CID 90762104

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonanenitrile?
The IUPAC name of 3-hexylnonanenitrile (CID 174880695) is 3-hexylnonanenitrile.
What is the SMILES notation for 3-hexylnonanenitrile?
The canonical SMILES for 3-hexylnonanenitrile is CCCCCCC(CC#N)CCCCCC.
What is the InChIKey of 3-hexylnonanenitrile?
The InChIKey is YUUPESULUFATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-3-5-7-9-11-15(13-14-16)12-10-8-6-4-2/h15H,3-13H2,1-2H3.
What are the key properties of 3-hexylnonanenitrile?
3-hexylnonanenitrile has a molecular weight of 223.40 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonanenitrile is sourced from PubChem (CID 174880695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).