diethyl oxane-2,2-dicarboxylate

C11H18O5 — CID 12524342

IUPACdiethyl oxane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCO1
InChIInChI=1S/C11H18O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h3-8H2,1-2H3
InChIKeyRNQHWRAYLVPEGV-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.05
Rot. Bonds4

About diethyl oxane-2,2-dicarboxylate

diethyl oxane-2,2-dicarboxylate (PubChem CID 12524342) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl oxane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl oxane-2,2-dicarboxylate
PubChem CID12524342
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl oxane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCO1
InChIInChI=1S/C11H18O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h3-8H2,1-2H3
InChIKeyRNQHWRAYLVPEGV-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl oxane-2,2-dicarboxylate?
The IUPAC name of diethyl oxane-2,2-dicarboxylate (CID 12524342) is diethyl oxane-2,2-dicarboxylate.
What is the SMILES notation for diethyl oxane-2,2-dicarboxylate?
The canonical SMILES for diethyl oxane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCCO1.
What is the InChIKey of diethyl oxane-2,2-dicarboxylate?
The InChIKey is RNQHWRAYLVPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h3-8H2,1-2H3.
What are the key properties of diethyl oxane-2,2-dicarboxylate?
diethyl oxane-2,2-dicarboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxane-2,2-dicarboxylate is sourced from PubChem (CID 12524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).