4,4-dimethyl-3-oxohexanenitrile

C8H13NO — CID 11789280

IUPAC4,4-dimethyl-3-oxohexanenitrile
SMILESCCC(C)(C)C(=O)CC#N
InChIInChI=1S/C8H13NO/c1-4-8(2,3)7(10)5-6-9/h4-5H2,1-3H3
InChIKeyFCKUFAMJTSMJSW-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.91
Rot. Bonds3

About 4,4-dimethyl-3-oxohexanenitrile

4,4-dimethyl-3-oxohexanenitrile (PubChem CID 11789280) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxohexanenitrile
PubChem CID11789280
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4,4-dimethyl-3-oxohexanenitrile
SMILESCCC(C)(C)C(=O)CC#N
InChIInChI=1S/C8H13NO/c1-4-8(2,3)7(10)5-6-9/h4-5H2,1-3H3
InChIKeyFCKUFAMJTSMJSW-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxohexanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxohexanenitrile (CID 11789280) is 4,4-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxohexanenitrile is CCC(C)(C)C(=O)CC#N.
What is the InChIKey of 4,4-dimethyl-3-oxohexanenitrile?
The InChIKey is FCKUFAMJTSMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(2,3)7(10)5-6-9/h4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-oxohexanenitrile?
4,4-dimethyl-3-oxohexanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 11789280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).