ethyl 4-formyl-3-oxooxolane-2-carboxylate

C8H10O5 — CID 175383878

IUPACethyl 4-formyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OCC(C=O)C1=O
InChIInChI=1S/C8H10O5/c1-2-12-8(11)7-6(10)5(3-9)4-13-7/h3,5,7H,2,4H2,1H3
InChIKeyKRJZPBGMWZLLLG-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.67
Rot. Bonds3

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

ethyl 4-formyl-3-oxooxolane-2-carboxylate (PubChem CID 175383878) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is ethyl 4-formyl-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-3-oxooxolane-2-carboxylate
PubChem CID175383878
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameethyl 4-formyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OCC(C=O)C1=O
InChIInChI=1S/C8H10O5/c1-2-12-8(11)7-6(10)5(3-9)4-13-7/h3,5,7H,2,4H2,1H3
InChIKeyKRJZPBGMWZLLLG-UHFFFAOYSA-N
XLogP-0.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
CID 10986688
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
trans-ethyl (1S,2R)-2-formylcyclopropane-1-carboxylate
CID 7006445
ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
CID 134313212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl 4-formyl-3-oxooxolane-2-carboxylate (CID 175383878) is ethyl 4-formyl-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 4-formyl-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl 4-formyl-3-oxooxolane-2-carboxylate is CCOC(=O)C1OCC(C=O)C1=O.
What is the InChIKey of ethyl 4-formyl-3-oxooxolane-2-carboxylate?
The InChIKey is KRJZPBGMWZLLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-12-8(11)7-6(10)5(3-9)4-13-7/h3,5,7H,2,4H2,1H3.
What are the key properties of ethyl 4-formyl-3-oxooxolane-2-carboxylate?
ethyl 4-formyl-3-oxooxolane-2-carboxylate has a molecular weight of 186.16 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 175383878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).