5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid

C8H9NO3 — CID 176543754

IUPAC5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
SMILESCC(CC#N)CC(=C=O)C(=O)O
InChIInChI=1S/C8H9NO3/c1-6(2-3-9)4-7(5-10)8(11)12/h6H,2,4H2,1H3,(H,11,12)
InChIKeyXOQSPHFVXITJSH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.77
Rot. Bonds4

About 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid

5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid (PubChem CID 176543754) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid.

Molecular Properties

Compound Name5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
PubChem CID176543754
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
SMILESCC(CC#N)CC(=C=O)C(=O)O
InChIInChI=1S/C8H9NO3/c1-6(2-3-9)4-7(5-10)8(11)12/h6H,2,4H2,1H3,(H,11,12)
InChIKeyXOQSPHFVXITJSH-UHFFFAOYSA-N
XLogP0.77
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid?
The IUPAC name of 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid (CID 176543754) is 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid.
What is the SMILES notation for 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid?
The canonical SMILES for 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid is CC(CC#N)CC(=C=O)C(=O)O.
What is the InChIKey of 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid?
The InChIKey is XOQSPHFVXITJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6(2-3-9)4-7(5-10)8(11)12/h6H,2,4H2,1H3,(H,11,12).
What are the key properties of 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid?
5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid is sourced from PubChem (CID 176543754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).