4-formyl-5-methylhexanenitrile

C8H13NO — CID 11029913

IUPAC4-formyl-5-methylhexanenitrile
SMILESCC(C)C(C=O)CCC#N
InChIInChI=1S/C8H13NO/c1-7(2)8(6-10)4-3-5-9/h6-8H,3-4H2,1-2H3
InChIKeyKXPCCBVCKKZDEK-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.76
Rot. Bonds4

About 4-formyl-5-methylhexanenitrile

4-formyl-5-methylhexanenitrile (PubChem CID 11029913) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-formyl-5-methylhexanenitrile.

Molecular Properties

Compound Name4-formyl-5-methylhexanenitrile
PubChem CID11029913
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-formyl-5-methylhexanenitrile
SMILESCC(C)C(C=O)CCC#N
InChIInChI=1S/C8H13NO/c1-7(2)8(6-10)4-3-5-9/h6-8H,3-4H2,1-2H3
InChIKeyKXPCCBVCKKZDEK-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-5-methylhexanenitrile?
The IUPAC name of 4-formyl-5-methylhexanenitrile (CID 11029913) is 4-formyl-5-methylhexanenitrile.
What is the SMILES notation for 4-formyl-5-methylhexanenitrile?
The canonical SMILES for 4-formyl-5-methylhexanenitrile is CC(C)C(C=O)CCC#N.
What is the InChIKey of 4-formyl-5-methylhexanenitrile?
The InChIKey is KXPCCBVCKKZDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2)8(6-10)4-3-5-9/h6-8H,3-4H2,1-2H3.
What are the key properties of 4-formyl-5-methylhexanenitrile?
4-formyl-5-methylhexanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-5-methylhexanenitrile is sourced from PubChem (CID 11029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).