bis(1,4-dioxan-2-yl) propanedioate

C11H16O8 — CID 66931654

IUPACbis(1,4-dioxan-2-yl) propanedioate
SMILESO=C(CC(=O)OC1COCCO1)OC1COCCO1
InChIInChI=1S/C11H16O8/c12-8(18-10-6-14-1-3-16-10)5-9(13)19-11-7-15-2-4-17-11/h10-11H,1-7H2
InChIKeyPABOECYLPVUWLB-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.79
Rot. Bonds4

About bis(1,4-dioxan-2-yl) propanedioate

bis(1,4-dioxan-2-yl) propanedioate (PubChem CID 66931654) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is bis(1,4-dioxan-2-yl) propanedioate.

Molecular Properties

Compound Namebis(1,4-dioxan-2-yl) propanedioate
PubChem CID66931654
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Namebis(1,4-dioxan-2-yl) propanedioate
SMILESO=C(CC(=O)OC1COCCO1)OC1COCCO1
InChIInChI=1S/C11H16O8/c12-8(18-10-6-14-1-3-16-10)5-9(13)19-11-7-15-2-4-17-11/h10-11H,1-7H2
InChIKeyPABOECYLPVUWLB-UHFFFAOYSA-N
XLogP-0.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(1,4-dioxan-2-yl) propanedioate?
The IUPAC name of bis(1,4-dioxan-2-yl) propanedioate (CID 66931654) is bis(1,4-dioxan-2-yl) propanedioate.
What is the SMILES notation for bis(1,4-dioxan-2-yl) propanedioate?
The canonical SMILES for bis(1,4-dioxan-2-yl) propanedioate is O=C(CC(=O)OC1COCCO1)OC1COCCO1.
What is the InChIKey of bis(1,4-dioxan-2-yl) propanedioate?
The InChIKey is PABOECYLPVUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c12-8(18-10-6-14-1-3-16-10)5-9(13)19-11-7-15-2-4-17-11/h10-11H,1-7H2.
What are the key properties of bis(1,4-dioxan-2-yl) propanedioate?
bis(1,4-dioxan-2-yl) propanedioate has a molecular weight of 276.24 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dioxan-2-yl) propanedioate is sourced from PubChem (CID 66931654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).