4-cyano-4,5,6,6-tetramethyloctanoic acid

C13H23NO2 — CID 88951183

IUPAC4-cyano-4,5,6,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(C)C(C)(C#N)CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-6-12(3,4)10(2)13(5,9-14)8-7-11(15)16/h10H,6-8H2,1-5H3,(H,15,16)
InChIKeyKVCPIQIYPYONHK-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.45
Rot. Bonds6

About 4-cyano-4,5,6,6-tetramethyloctanoic acid

4-cyano-4,5,6,6-tetramethyloctanoic acid (PubChem CID 88951183) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-cyano-4,5,6,6-tetramethyloctanoic acid.

Molecular Properties

Compound Name4-cyano-4,5,6,6-tetramethyloctanoic acid
PubChem CID88951183
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-cyano-4,5,6,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(C)C(C)(C#N)CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-6-12(3,4)10(2)13(5,9-14)8-7-11(15)16/h10H,6-8H2,1-5H3,(H,15,16)
InChIKeyKVCPIQIYPYONHK-UHFFFAOYSA-N
XLogP3.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4,5,6,6-tetramethyloctanoic acid?
The IUPAC name of 4-cyano-4,5,6,6-tetramethyloctanoic acid (CID 88951183) is 4-cyano-4,5,6,6-tetramethyloctanoic acid.
What is the SMILES notation for 4-cyano-4,5,6,6-tetramethyloctanoic acid?
The canonical SMILES for 4-cyano-4,5,6,6-tetramethyloctanoic acid is CCC(C)(C)C(C)C(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4,5,6,6-tetramethyloctanoic acid?
The InChIKey is KVCPIQIYPYONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-12(3,4)10(2)13(5,9-14)8-7-11(15)16/h10H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 4-cyano-4,5,6,6-tetramethyloctanoic acid?
4-cyano-4,5,6,6-tetramethyloctanoic acid has a molecular weight of 225.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4,5,6,6-tetramethyloctanoic acid is sourced from PubChem (CID 88951183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).