oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate

C9H12O4 — CID 135332305

IUPACoxiran-2-ylmethyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC1CO1
InChIInChI=1S/C9H12O4/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h8H,1,3-5H2,2H3
InChIKeyNHSOHOXOVKEAEH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds5

About oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate

oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate (PubChem CID 135332305) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylidene-4-oxopentanoate
PubChem CID135332305
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameoxiran-2-ylmethyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC1CO1
InChIInChI=1S/C9H12O4/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h8H,1,3-5H2,2H3
InChIKeyNHSOHOXOVKEAEH-UHFFFAOYSA-N
XLogP0.46
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 2-methylidene-4-oxopentanoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate (CID 135332305) is oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate?
The InChIKey is NHSOHOXOVKEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h8H,1,3-5H2,2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate?
oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate has a molecular weight of 184.19 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 135332305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).