4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid

C8H9NO4 — CID 82407415

IUPAC4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid
SMILESCc1coc(C(=O)CCC(=O)O)n1
InChIInChI=1S/C8H9NO4/c1-5-4-13-8(9-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyGHBAKRLNJNVRMS-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.03
Rot. Bonds4

About 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid

4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid (PubChem CID 82407415) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid
PubChem CID82407415
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid
SMILESCc1coc(C(=O)CCC(=O)O)n1
InChIInChI=1S/C8H9NO4/c1-5-4-13-8(9-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyGHBAKRLNJNVRMS-UHFFFAOYSA-N
XLogP1.03
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid (CID 82407415) is 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid is Cc1coc(C(=O)CCC(=O)O)n1.
What is the InChIKey of 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid?
The InChIKey is GHBAKRLNJNVRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-4-13-8(9-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid?
4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid has a molecular weight of 183.16 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-oxazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82407415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).