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

C12H18O8 — CID 174800300

IUPACbis(1,4-dioxan-2-yl) butanedioate
SMILESO=C(CCC(=O)OC1COCCO1)OC1COCCO1
InChIInChI=1S/C12H18O8/c13-9(19-11-7-15-3-5-17-11)1-2-10(14)20-12-8-16-4-6-18-12/h11-12H,1-8H2
InChIKeyFHMAEJNVNWLURV-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.40
Rot. Bonds5

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

bis(1,4-dioxan-2-yl) butanedioate (PubChem CID 174800300) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is bis(1,4-dioxan-2-yl) butanedioate.

Molecular Properties

Compound Namebis(1,4-dioxan-2-yl) butanedioate
PubChem CID174800300
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namebis(1,4-dioxan-2-yl) butanedioate
SMILESO=C(CCC(=O)OC1COCCO1)OC1COCCO1
InChIInChI=1S/C12H18O8/c13-9(19-11-7-15-3-5-17-11)1-2-10(14)20-12-8-16-4-6-18-12/h11-12H,1-8H2
InChIKeyFHMAEJNVNWLURV-UHFFFAOYSA-N
XLogP-0.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-dioxan-2-yl) butanedioate?
The IUPAC name of bis(1,4-dioxan-2-yl) butanedioate (CID 174800300) is bis(1,4-dioxan-2-yl) butanedioate.
What is the SMILES notation for bis(1,4-dioxan-2-yl) butanedioate?
The canonical SMILES for bis(1,4-dioxan-2-yl) butanedioate is O=C(CCC(=O)OC1COCCO1)OC1COCCO1.
What is the InChIKey of bis(1,4-dioxan-2-yl) butanedioate?
The InChIKey is FHMAEJNVNWLURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-9(19-11-7-15-3-5-17-11)1-2-10(14)20-12-8-16-4-6-18-12/h11-12H,1-8H2.
What are the key properties of bis(1,4-dioxan-2-yl) butanedioate?
bis(1,4-dioxan-2-yl) butanedioate has a molecular weight of 290.27 g/mol, XLogP of -0.40, 5 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) butanedioate is sourced from PubChem (CID 174800300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).