bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate

C12H16O6 — CID 18974169

IUPACbis(oxiran-2-ylmethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C12H16O6/c1-8(12(14)18-7-10-5-16-10)2-3-11(13)17-6-9-4-15-9/h9-10H,1-7H2
InChIKeyWYLFIJGVMZESQI-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.21
Rot. Bonds8

About bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate

bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate (PubChem CID 18974169) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 2-methylidenepentanedioate
PubChem CID18974169
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namebis(oxiran-2-ylmethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C12H16O6/c1-8(12(14)18-7-10-5-16-10)2-3-11(13)17-6-9-4-15-9/h9-10H,1-7H2
InChIKeyWYLFIJGVMZESQI-UHFFFAOYSA-N
XLogP0.21
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The IUPAC name of bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate (CID 18974169) is bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate is C=C(CCC(=O)OCC1CO1)C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The InChIKey is WYLFIJGVMZESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-8(12(14)18-7-10-5-16-10)2-3-11(13)17-6-9-4-15-9/h9-10H,1-7H2.
What are the key properties of bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate has a molecular weight of 256.25 g/mol, XLogP of 0.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 2-methylidenepentanedioate is sourced from PubChem (CID 18974169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).