oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate

C11H16O4 — CID 57096469

IUPACoxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate
SMILESCC(CC1CO1)=C(C)C(=O)OCC1CO1
InChIInChI=1S/C11H16O4/c1-7(3-9-4-13-9)8(2)11(12)15-6-10-5-14-10/h9-10H,3-6H2,1-2H3
InChIKeyINDQVBWCPMJEMB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.05
Rot. Bonds5

About oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate

oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate (PubChem CID 57096469) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate
PubChem CID57096469
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameoxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate
SMILESCC(CC1CO1)=C(C)C(=O)OCC1CO1
InChIInChI=1S/C11H16O4/c1-7(3-9-4-13-9)8(2)11(12)15-6-10-5-14-10/h9-10H,3-6H2,1-2H3
InChIKeyINDQVBWCPMJEMB-UHFFFAOYSA-N
XLogP1.05
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.05
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 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate (CID 57096469) is oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate is CC(CC1CO1)=C(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate?
The InChIKey is INDQVBWCPMJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(3-9-4-13-9)8(2)11(12)15-6-10-5-14-10/h9-10H,3-6H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate?
oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,3-dimethyl-4-(oxiran-2-yl)but-2-enoate is sourced from PubChem (CID 57096469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).