ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate

C10H14O4 — CID 86709122

IUPACethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCC1O2
InChIInChI=1S/C10H14O4/c1-2-13-10(12)9-7(11)5-6-3-4-8(9)14-6/h6,8-9H,2-5H2,1H3
InChIKeyDIDYFDLTZRWOHN-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds2

About ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate

ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 86709122) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID86709122
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCC1O2
InChIInChI=1S/C10H14O4/c1-2-13-10(12)9-7(11)5-6-3-4-8(9)14-6/h6,8-9H,2-5H2,1H3
InChIKeyDIDYFDLTZRWOHN-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
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-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 86709122) is ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1C(=O)CC2CCC1O2.
What is the InChIKey of ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DIDYFDLTZRWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-13-10(12)9-7(11)5-6-3-4-8(9)14-6/h6,8-9H,2-5H2,1H3.
What are the key properties of ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 86709122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).