ethyl 5-methyl-2-oxooxolane-3-carboxylate

C8H12O4 — CID 13172871

IUPACethyl 5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1CC(C)OC1=O
InChIInChI=1S/C8H12O4/c1-3-11-7(9)6-4-5(2)12-8(6)10/h5-6H,3-4H2,1-2H3
InChIKeyBMRQCRGDGDIHKE-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

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

ethyl 5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 13172871) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-oxooxolane-3-carboxylate
PubChem CID13172871
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1CC(C)OC1=O
InChIInChI=1S/C8H12O4/c1-3-11-7(9)6-4-5(2)12-8(6)10/h5-6H,3-4H2,1-2H3
InChIKeyBMRQCRGDGDIHKE-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-oxooxolane-3-carboxylate (CID 13172871) is ethyl 5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1CC(C)OC1=O.
What is the InChIKey of ethyl 5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is BMRQCRGDGDIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-7(9)6-4-5(2)12-8(6)10/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-oxooxolane-3-carboxylate?
ethyl 5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 13172871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).