4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid

C8H11NO4 — CID 83857101

IUPAC4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid
SMILESCC1C(=O)ON=C1CCCC(=O)O
InChIInChI=1S/C8H11NO4/c1-5-6(9-13-8(5)12)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIEZQJWDXHMQZJQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.79
Rot. Bonds4

About 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid

4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid (PubChem CID 83857101) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid
PubChem CID83857101
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid
SMILESCC1C(=O)ON=C1CCCC(=O)O
InChIInChI=1S/C8H11NO4/c1-5-6(9-13-8(5)12)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIEZQJWDXHMQZJQ-UHFFFAOYSA-N
XLogP0.79
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-methyl-2-oxo-1,3-dihydroimidazol-4-yl)butanoic acid
CID 82406806
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 146682621
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
4-(1,3,4-oxadiazol-2-yl)butanoic acid
CID 39235436
hexanedioic acid;propan-2-one
CID 158520683
methanol;tridecanedioic acid
CID 175511493
chloromethane;pentanedioic acid
CID 159659659
4-trihydroxysilylbutanoic acid
CID 102401251
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
azane;hexanedioic acid
CID 14323449

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid (CID 83857101) is 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid is CC1C(=O)ON=C1CCCC(=O)O.
What is the InChIKey of 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid?
The InChIKey is IEZQJWDXHMQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5-6(9-13-8(5)12)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid?
4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid has a molecular weight of 185.18 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid is sourced from PubChem (CID 83857101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).