diethyl cubane-1,4-dicarboxylate

C14H16O4 — CID 15808904

IUPACdiethyl cubane-1,4-dicarboxylate
SMILESCCOC(=O)C12C3C4C1C1C2C3C41C(=O)OCC
InChIInChI=1S/C14H16O4/c1-3-17-11(15)13-5-8-6(13)10-7(13)9(5)14(8,10)12(16)18-4-2/h5-10H,3-4H2,1-2H3
InChIKeyWALGDJLZPQLXLE-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds4

About diethyl cubane-1,4-dicarboxylate

diethyl cubane-1,4-dicarboxylate (PubChem CID 15808904) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is diethyl cubane-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl cubane-1,4-dicarboxylate
PubChem CID15808904
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namediethyl cubane-1,4-dicarboxylate
SMILESCCOC(=O)C12C3C4C1C1C2C3C41C(=O)OCC
InChIInChI=1S/C14H16O4/c1-3-17-11(15)13-5-8-6(13)10-7(13)9(5)14(8,10)12(16)18-4-2/h5-10H,3-4H2,1-2H3
InChIKeyWALGDJLZPQLXLE-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl cubane-1,4-dicarboxylate?
The IUPAC name of diethyl cubane-1,4-dicarboxylate (CID 15808904) is diethyl cubane-1,4-dicarboxylate.
What is the SMILES notation for diethyl cubane-1,4-dicarboxylate?
The canonical SMILES for diethyl cubane-1,4-dicarboxylate is CCOC(=O)C12C3C4C1C1C2C3C41C(=O)OCC.
What is the InChIKey of diethyl cubane-1,4-dicarboxylate?
The InChIKey is WALGDJLZPQLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-11(15)13-5-8-6(13)10-7(13)9(5)14(8,10)12(16)18-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of diethyl cubane-1,4-dicarboxylate?
diethyl cubane-1,4-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cubane-1,4-dicarboxylate is sourced from PubChem (CID 15808904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).