oxiran-2-ylmethoxycarbonyl prop-2-enoate

C7H8O5 — CID 174457272

IUPACoxiran-2-ylmethoxycarbonyl prop-2-enoate
SMILESC=CC(=O)OC(=O)OCC1CO1
InChIInChI=1S/C7H8O5/c1-2-6(8)12-7(9)11-4-5-3-10-5/h2,5H,1,3-4H2
InChIKeyCBILVQMKLPRVHH-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.25
Rot. Bonds3

About oxiran-2-ylmethoxycarbonyl prop-2-enoate

oxiran-2-ylmethoxycarbonyl prop-2-enoate (PubChem CID 174457272) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is oxiran-2-ylmethoxycarbonyl prop-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethoxycarbonyl prop-2-enoate
PubChem CID174457272
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Nameoxiran-2-ylmethoxycarbonyl prop-2-enoate
SMILESC=CC(=O)OC(=O)OCC1CO1
InChIInChI=1S/C7H8O5/c1-2-6(8)12-7(9)11-4-5-3-10-5/h2,5H,1,3-4H2
InChIKeyCBILVQMKLPRVHH-UHFFFAOYSA-N
XLogP0.25
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ylmethoxycarbonyl prop-2-enoate?
The IUPAC name of oxiran-2-ylmethoxycarbonyl prop-2-enoate (CID 174457272) is oxiran-2-ylmethoxycarbonyl prop-2-enoate.
What is the SMILES notation for oxiran-2-ylmethoxycarbonyl prop-2-enoate?
The canonical SMILES for oxiran-2-ylmethoxycarbonyl prop-2-enoate is C=CC(=O)OC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethoxycarbonyl prop-2-enoate?
The InChIKey is CBILVQMKLPRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-2-6(8)12-7(9)11-4-5-3-10-5/h2,5H,1,3-4H2.
What are the key properties of oxiran-2-ylmethoxycarbonyl prop-2-enoate?
oxiran-2-ylmethoxycarbonyl prop-2-enoate has a molecular weight of 172.14 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethoxycarbonyl prop-2-enoate is sourced from PubChem (CID 174457272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).