3,4-dimethylpentanenitrile;ethane;hexanenitrile

C15H30N2 — CID 176998790

IUPAC3,4-dimethylpentanenitrile;ethane;hexanenitrile
SMILESCC.CC(C)C(C)CC#N.CCCCCC#N
InChIInChI=1S/C7H13N.C6H11N.C2H6/c1-6(2)7(3)4-5-8;1-2-3-4-5-6-7;1-2/h6-7H,4H2,1-3H3;2-5H2,1H3;1-2H3
InChIKeyFWQAYKPCPIVFFT-UHFFFAOYSA-N
MW238.42 g/mol
LogP5.31
Rot. Bonds5

About 3,4-dimethylpentanenitrile;ethane;hexanenitrile

3,4-dimethylpentanenitrile;ethane;hexanenitrile (PubChem CID 176998790) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 3,4-dimethylpentanenitrile;ethane;hexanenitrile.

Molecular Properties

Compound Name3,4-dimethylpentanenitrile;ethane;hexanenitrile
PubChem CID176998790
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name3,4-dimethylpentanenitrile;ethane;hexanenitrile
SMILESCC.CC(C)C(C)CC#N.CCCCCC#N
InChIInChI=1S/C7H13N.C6H11N.C2H6/c1-6(2)7(3)4-5-8;1-2-3-4-5-6-7;1-2/h6-7H,4H2,1-3H3;2-5H2,1H3;1-2H3
InChIKeyFWQAYKPCPIVFFT-UHFFFAOYSA-N
XLogP5.31
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentanenitrile;ethane;hexanenitrile?
The IUPAC name of 3,4-dimethylpentanenitrile;ethane;hexanenitrile (CID 176998790) is 3,4-dimethylpentanenitrile;ethane;hexanenitrile.
What is the SMILES notation for 3,4-dimethylpentanenitrile;ethane;hexanenitrile?
The canonical SMILES for 3,4-dimethylpentanenitrile;ethane;hexanenitrile is CC.CC(C)C(C)CC#N.CCCCCC#N.
What is the InChIKey of 3,4-dimethylpentanenitrile;ethane;hexanenitrile?
The InChIKey is FWQAYKPCPIVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C6H11N.C2H6/c1-6(2)7(3)4-5-8;1-2-3-4-5-6-7;1-2/h6-7H,4H2,1-3H3;2-5H2,1H3;1-2H3.
What are the key properties of 3,4-dimethylpentanenitrile;ethane;hexanenitrile?
3,4-dimethylpentanenitrile;ethane;hexanenitrile has a molecular weight of 238.42 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentanenitrile;ethane;hexanenitrile is sourced from PubChem (CID 176998790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).