methyl 4-ethenyl-2-oxooxolane-3-carboxylate

C8H10O4 — CID 71442021

IUPACmethyl 4-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=CC1COC(=O)C1C(=O)OC
InChIInChI=1S/C8H10O4/c1-3-5-4-12-8(10)6(5)7(9)11-2/h3,5-6H,1,4H2,2H3
InChIKeyTVLNCUYZTYKGKS-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.13
Rot. Bonds2

About methyl 4-ethenyl-2-oxooxolane-3-carboxylate

methyl 4-ethenyl-2-oxooxolane-3-carboxylate (PubChem CID 71442021) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 4-ethenyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenyl-2-oxooxolane-3-carboxylate
PubChem CID71442021
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 4-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=CC1COC(=O)C1C(=O)OC
InChIInChI=1S/C8H10O4/c1-3-5-4-12-8(10)6(5)7(9)11-2/h3,5-6H,1,4H2,2H3
InChIKeyTVLNCUYZTYKGKS-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
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 4-ethenyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 4-ethenyl-2-oxooxolane-3-carboxylate (CID 71442021) is methyl 4-ethenyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 4-ethenyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 4-ethenyl-2-oxooxolane-3-carboxylate is C=CC1COC(=O)C1C(=O)OC.
What is the InChIKey of methyl 4-ethenyl-2-oxooxolane-3-carboxylate?
The InChIKey is TVLNCUYZTYKGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5-4-12-8(10)6(5)7(9)11-2/h3,5-6H,1,4H2,2H3.
What are the key properties of methyl 4-ethenyl-2-oxooxolane-3-carboxylate?
methyl 4-ethenyl-2-oxooxolane-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 71442021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).