methyl 5-ethenyl-2-oxooxolane-3-carboxylate

C8H10O4 — CID 11708129

IUPACmethyl 5-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=CC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C8H10O4/c1-3-5-4-6(7(9)11-2)8(10)12-5/h3,5-6H,1,4H2,2H3
InChIKeyHDUTUOKGDKQIKK-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.28
Rot. Bonds2

About methyl 5-ethenyl-2-oxooxolane-3-carboxylate

methyl 5-ethenyl-2-oxooxolane-3-carboxylate (PubChem CID 11708129) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 5-ethenyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethenyl-2-oxooxolane-3-carboxylate
PubChem CID11708129
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 5-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=CC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C8H10O4/c1-3-5-4-6(7(9)11-2)8(10)12-5/h3,5-6H,1,4H2,2H3
InChIKeyHDUTUOKGDKQIKK-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-ethenyl-2-oxooxolane-3-carboxylate (CID 11708129) is methyl 5-ethenyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-ethenyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-ethenyl-2-oxooxolane-3-carboxylate is C=CC1CC(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 5-ethenyl-2-oxooxolane-3-carboxylate?
The InChIKey is HDUTUOKGDKQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5-4-6(7(9)11-2)8(10)12-5/h3,5-6H,1,4H2,2H3.
What are the key properties of methyl 5-ethenyl-2-oxooxolane-3-carboxylate?
methyl 5-ethenyl-2-oxooxolane-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 11708129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).