oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid

C12H16O6 — CID 158651798

IUPACoxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid
SMILESC=CC(=O)OCC1CO1.CCCC1=C(C(=O)O)O1
InChIInChI=1S/2C6H8O3/c1-2-6(7)9-4-5-3-8-5;1-2-3-4-5(9-4)6(7)8/h2,5H,1,3-4H2;2-3H2,1H3,(H,7,8)
InChIKeyIBQLGVHCBODIIU-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.23
Rot. Bonds6

About oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid

oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid (PubChem CID 158651798) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid.

Molecular Properties

Compound Nameoxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid
PubChem CID158651798
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameoxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid
SMILESC=CC(=O)OCC1CO1.CCCC1=C(C(=O)O)O1
InChIInChI=1S/2C6H8O3/c1-2-6(7)9-4-5-3-8-5;1-2-3-4-5(9-4)6(7)8/h2,5H,1,3-4H2;2-3H2,1H3,(H,7,8)
InChIKeyIBQLGVHCBODIIU-UHFFFAOYSA-N
XLogP1.23
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-enoate;3-propyloxirene-2-carboxylic acid?
The IUPAC name of oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid (CID 158651798) is oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid.
What is the SMILES notation for oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid?
The canonical SMILES for oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid is C=CC(=O)OCC1CO1.CCCC1=C(C(=O)O)O1.
What is the InChIKey of oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid?
The InChIKey is IBQLGVHCBODIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O3/c1-2-6(7)9-4-5-3-8-5;1-2-3-4-5(9-4)6(7)8/h2,5H,1,3-4H2;2-3H2,1H3,(H,7,8).
What are the key properties of oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid?
oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid is sourced from PubChem (CID 158651798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).