3-butyl-2,3-dimethylnonanenitrile

C15H29N — CID 167110400

IUPAC3-butyl-2,3-dimethylnonanenitrile
SMILESCCCCCCC(C)(CCCC)C(C)C#N
InChIInChI=1S/C15H29N/c1-5-7-9-10-12-15(4,11-8-6-2)14(3)13-16/h14H,5-12H2,1-4H3
InChIKeyKYHZALPKDXWNCO-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.31
Rot. Bonds9

About 3-butyl-2,3-dimethylnonanenitrile

3-butyl-2,3-dimethylnonanenitrile (PubChem CID 167110400) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 3-butyl-2,3-dimethylnonanenitrile.

Molecular Properties

Compound Name3-butyl-2,3-dimethylnonanenitrile
PubChem CID167110400
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name3-butyl-2,3-dimethylnonanenitrile
SMILESCCCCCCC(C)(CCCC)C(C)C#N
InChIInChI=1S/C15H29N/c1-5-7-9-10-12-15(4,11-8-6-2)14(3)13-16/h14H,5-12H2,1-4H3
InChIKeyKYHZALPKDXWNCO-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethoxymethyl)-5-methylundecane
CID 139546819
6-methyl-6-propan-2-ylundecane
CID 87930599
3-ethyl-2,3-dimethyldecane
CID 57491701
3-ethyl-2,3-dimethylnonane
CID 57490996
3-methyl-3-propyloctan-2-ol
CID 20501793
(2S,3R)-3-hydroxy-2-methyldecanenitrile
CID 50900060
5-butyl-5-methylpentadecane
CID 174700907
5,5,6,6-tetramethyltridecane
CID 173349107
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624
2,3,3-trimethyloctadecane
CID 90966938
N,2-dimethyl-2-propan-2-yloctan-1-amine
CID 83159293
3,3-dichloro-2-hydroxyundecanenitrile
CID 11107813

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,3-dimethylnonanenitrile?
The IUPAC name of 3-butyl-2,3-dimethylnonanenitrile (CID 167110400) is 3-butyl-2,3-dimethylnonanenitrile.
What is the SMILES notation for 3-butyl-2,3-dimethylnonanenitrile?
The canonical SMILES for 3-butyl-2,3-dimethylnonanenitrile is CCCCCCC(C)(CCCC)C(C)C#N.
What is the InChIKey of 3-butyl-2,3-dimethylnonanenitrile?
The InChIKey is KYHZALPKDXWNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-5-7-9-10-12-15(4,11-8-6-2)14(3)13-16/h14H,5-12H2,1-4H3.
What are the key properties of 3-butyl-2,3-dimethylnonanenitrile?
3-butyl-2,3-dimethylnonanenitrile has a molecular weight of 223.40 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3-dimethylnonanenitrile is sourced from PubChem (CID 167110400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).