3-(2-cyanoacetyl)oxybutanoic acid

C7H9NO4 — CID 141155842

IUPAC3-(2-cyanoacetyl)oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)CC#N
InChIInChI=1S/C7H9NO4/c1-5(4-6(9)10)12-7(11)2-3-8/h5H,2,4H2,1H3,(H,9,10)
InChIKeyPUKXRBBYRBKPAT-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.31
Rot. Bonds4

About 3-(2-cyanoacetyl)oxybutanoic acid

3-(2-cyanoacetyl)oxybutanoic acid (PubChem CID 141155842) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-(2-cyanoacetyl)oxybutanoic acid.

Molecular Properties

Compound Name3-(2-cyanoacetyl)oxybutanoic acid
PubChem CID141155842
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3-(2-cyanoacetyl)oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)CC#N
InChIInChI=1S/C7H9NO4/c1-5(4-6(9)10)12-7(11)2-3-8/h5H,2,4H2,1H3,(H,9,10)
InChIKeyPUKXRBBYRBKPAT-UHFFFAOYSA-N
XLogP0.31
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoacetyl)oxybutanoic acid?
The IUPAC name of 3-(2-cyanoacetyl)oxybutanoic acid (CID 141155842) is 3-(2-cyanoacetyl)oxybutanoic acid.
What is the SMILES notation for 3-(2-cyanoacetyl)oxybutanoic acid?
The canonical SMILES for 3-(2-cyanoacetyl)oxybutanoic acid is CC(CC(=O)O)OC(=O)CC#N.
What is the InChIKey of 3-(2-cyanoacetyl)oxybutanoic acid?
The InChIKey is PUKXRBBYRBKPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(4-6(9)10)12-7(11)2-3-8/h5H,2,4H2,1H3,(H,9,10).
What are the key properties of 3-(2-cyanoacetyl)oxybutanoic acid?
3-(2-cyanoacetyl)oxybutanoic acid has a molecular weight of 171.15 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoacetyl)oxybutanoic acid is sourced from PubChem (CID 141155842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).