3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate

C9H14O6 — CID 141453669

IUPAC3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC1COCOC1
InChIInChI=1S/C9H14O6/c1-2-14-8(10)3-9(11)15-7-4-12-6-13-5-7/h7H,2-6H2,1H3
InChIKeyKYSDLNMGFIUNKX-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.14
Rot. Bonds4

About 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate

3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate (PubChem CID 141453669) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
PubChem CID141453669
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC1COCOC1
InChIInChI=1S/C9H14O6/c1-2-14-8(10)3-9(11)15-7-4-12-6-13-5-7/h7H,2-6H2,1H3
InChIKeyKYSDLNMGFIUNKX-UHFFFAOYSA-N
XLogP-0.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate (CID 141453669) is 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OC1COCOC1.
What is the InChIKey of 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate?
The InChIKey is KYSDLNMGFIUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-14-8(10)3-9(11)15-7-4-12-6-13-5-7/h7H,2-6H2,1H3.
What are the key properties of 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate?
3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate has a molecular weight of 218.20 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate is sourced from PubChem (CID 141453669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).