ethyl 2-methyl-4-oxooxolane-3-carboxylate

C8H12O4 — CID 71628111

IUPACethyl 2-methyl-4-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)COC1C
InChIInChI=1S/C8H12O4/c1-3-11-8(10)7-5(2)12-4-6(7)9/h5,7H,3-4H2,1-2H3
InChIKeyVOOWYFBVFAZPHY-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.15
Rot. Bonds2

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

ethyl 2-methyl-4-oxooxolane-3-carboxylate (PubChem CID 71628111) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxooxolane-3-carboxylate
PubChem CID71628111
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 2-methyl-4-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)COC1C
InChIInChI=1S/C8H12O4/c1-3-11-8(10)7-5(2)12-4-6(7)9/h5,7H,3-4H2,1-2H3
InChIKeyVOOWYFBVFAZPHY-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
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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Related Compounds

cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7367228
ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
CID 56630306
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate
CID 134230459
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxooxolane-3-carboxylate (CID 71628111) is ethyl 2-methyl-4-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxooxolane-3-carboxylate is CCOC(=O)C1C(=O)COC1C.
What is the InChIKey of ethyl 2-methyl-4-oxooxolane-3-carboxylate?
The InChIKey is VOOWYFBVFAZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-8(10)7-5(2)12-4-6(7)9/h5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-oxooxolane-3-carboxylate?
ethyl 2-methyl-4-oxooxolane-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxooxolane-3-carboxylate is sourced from PubChem (CID 71628111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).