oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate

C9H14O4 — CID 175102529

IUPACoxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
SMILESCCOC=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H14O4/c1-3-11-4-7(2)9(10)13-6-8-5-12-8/h4,8H,3,5-6H2,1-2H3
InChIKeyKERTYEMRSNCLJE-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds5

About oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate

oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate (PubChem CID 175102529) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
PubChem CID175102529
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameoxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
SMILESCCOC=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H14O4/c1-3-11-4-7(2)9(10)13-6-8-5-12-8/h4,8H,3,5-6H2,1-2H3
InChIKeyKERTYEMRSNCLJE-UHFFFAOYSA-N
XLogP0.87
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-ethoxy-2-methylprop-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate (CID 175102529) is oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate is CCOC=C(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate?
The InChIKey is KERTYEMRSNCLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-11-4-7(2)9(10)13-6-8-5-12-8/h4,8H,3,5-6H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate?
oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate is sourced from PubChem (CID 175102529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).