oxiran-2-ylmethyl 3-oxobutanoate

C7H10O4 — CID 11389531

IUPACoxiran-2-ylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1CO1
InChIInChI=1S/C7H10O4/c1-5(8)2-7(9)11-4-6-3-10-6/h6H,2-4H2,1H3
InChIKeyQOJCSHDIADEFAZ-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.09
Rot. Bonds4

About oxiran-2-ylmethyl 3-oxobutanoate

oxiran-2-ylmethyl 3-oxobutanoate (PubChem CID 11389531) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-oxobutanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-oxobutanoate
PubChem CID11389531
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameoxiran-2-ylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1CO1
InChIInChI=1S/C7H10O4/c1-5(8)2-7(9)11-4-6-3-10-6/h6H,2-4H2,1H3
InChIKeyQOJCSHDIADEFAZ-UHFFFAOYSA-N
XLogP-0.09
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-oxobutanoate?
The IUPAC name of oxiran-2-ylmethyl 3-oxobutanoate (CID 11389531) is oxiran-2-ylmethyl 3-oxobutanoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-oxobutanoate?
The canonical SMILES for oxiran-2-ylmethyl 3-oxobutanoate is CC(=O)CC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-oxobutanoate?
The InChIKey is QOJCSHDIADEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(8)2-7(9)11-4-6-3-10-6/h6H,2-4H2,1H3.
What are the key properties of oxiran-2-ylmethyl 3-oxobutanoate?
oxiran-2-ylmethyl 3-oxobutanoate has a molecular weight of 158.15 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-oxobutanoate is sourced from PubChem (CID 11389531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).