ethyl 3-oxooxane-4-carboxylate

C8H12O4 — CID 21362493

IUPACethyl 3-oxooxane-4-carboxylate
SMILESCCOC(=O)C1CCOCC1=O
InChIInChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6H,2-5H2,1H3
InChIKeyAPAWJCZGOJKZPB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.16
Rot. Bonds2

About ethyl 3-oxooxane-4-carboxylate

ethyl 3-oxooxane-4-carboxylate (PubChem CID 21362493) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-oxooxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxooxane-4-carboxylate
PubChem CID21362493
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 3-oxooxane-4-carboxylate
SMILESCCOC(=O)C1CCOCC1=O
InChIInChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6H,2-5H2,1H3
InChIKeyAPAWJCZGOJKZPB-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
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 3-oxooxane-4-carboxylate?
The IUPAC name of ethyl 3-oxooxane-4-carboxylate (CID 21362493) is ethyl 3-oxooxane-4-carboxylate.
What is the SMILES notation for ethyl 3-oxooxane-4-carboxylate?
The canonical SMILES for ethyl 3-oxooxane-4-carboxylate is CCOC(=O)C1CCOCC1=O.
What is the InChIKey of ethyl 3-oxooxane-4-carboxylate?
The InChIKey is APAWJCZGOJKZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-oxooxane-4-carboxylate?
ethyl 3-oxooxane-4-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxooxane-4-carboxylate is sourced from PubChem (CID 21362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).