dipropyl oxane-4,4-dicarboxylate

C13H22O5 — CID 69415052

IUPACdipropyl oxane-4,4-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CCOCC1
InChIInChI=1S/C13H22O5/c1-3-7-17-11(14)13(5-9-16-10-6-13)12(15)18-8-4-2/h3-10H2,1-2H3
InChIKeyZBKOWHSEMLJBLL-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.69
Rot. Bonds6

About dipropyl oxane-4,4-dicarboxylate

dipropyl oxane-4,4-dicarboxylate (PubChem CID 69415052) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dipropyl oxane-4,4-dicarboxylate.

Molecular Properties

Compound Namedipropyl oxane-4,4-dicarboxylate
PubChem CID69415052
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedipropyl oxane-4,4-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CCOCC1
InChIInChI=1S/C13H22O5/c1-3-7-17-11(14)13(5-9-16-10-6-13)12(15)18-8-4-2/h3-10H2,1-2H3
InChIKeyZBKOWHSEMLJBLL-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.69
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 dipropyl oxane-4,4-dicarboxylate?
The IUPAC name of dipropyl oxane-4,4-dicarboxylate (CID 69415052) is dipropyl oxane-4,4-dicarboxylate.
What is the SMILES notation for dipropyl oxane-4,4-dicarboxylate?
The canonical SMILES for dipropyl oxane-4,4-dicarboxylate is CCCOC(=O)C1(C(=O)OCCC)CCOCC1.
What is the InChIKey of dipropyl oxane-4,4-dicarboxylate?
The InChIKey is ZBKOWHSEMLJBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-7-17-11(14)13(5-9-16-10-6-13)12(15)18-8-4-2/h3-10H2,1-2H3.
What are the key properties of dipropyl oxane-4,4-dicarboxylate?
dipropyl oxane-4,4-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl oxane-4,4-dicarboxylate is sourced from PubChem (CID 69415052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).