2-cyano-4,4-dimethylpentanoic acid

C8H13NO2 — CID 14883541

IUPAC2-cyano-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C#N)C(=O)O
InChIInChI=1S/C8H13NO2/c1-8(2,3)4-6(5-9)7(10)11/h6H,4H2,1-3H3,(H,10,11)
InChIKeyMHOCYJBBUJRIRP-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.65
Rot. Bonds2

About 2-cyano-4,4-dimethylpentanoic acid

2-cyano-4,4-dimethylpentanoic acid (PubChem CID 14883541) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-cyano-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-cyano-4,4-dimethylpentanoic acid
PubChem CID14883541
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-cyano-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C#N)C(=O)O
InChIInChI=1S/C8H13NO2/c1-8(2,3)4-6(5-9)7(10)11/h6H,4H2,1-3H3,(H,10,11)
InChIKeyMHOCYJBBUJRIRP-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4,4-dimethylpentanoic acid?
The IUPAC name of 2-cyano-4,4-dimethylpentanoic acid (CID 14883541) is 2-cyano-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-cyano-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-cyano-4,4-dimethylpentanoic acid is CC(C)(C)CC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-4,4-dimethylpentanoic acid?
The InChIKey is MHOCYJBBUJRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,3)4-6(5-9)7(10)11/h6H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-cyano-4,4-dimethylpentanoic acid?
2-cyano-4,4-dimethylpentanoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4,4-dimethylpentanoic acid is sourced from PubChem (CID 14883541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).