1,3-dioxan-5-yl formate

C5H8O4 — CID 88894611

IUPAC1,3-dioxan-5-yl formate
SMILESO=COC1COCOC1
InChIInChI=1S/C5H8O4/c6-3-9-5-1-7-4-8-2-5/h3,5H,1-2,4H2
InChIKeyKWUHNIRSVJNCEW-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.47
Rot. Bonds2

About 1,3-dioxan-5-yl formate

1,3-dioxan-5-yl formate (PubChem CID 88894611) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is 1,3-dioxan-5-yl formate.

Molecular Properties

Compound Name1,3-dioxan-5-yl formate
PubChem CID88894611
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name1,3-dioxan-5-yl formate
SMILESO=COC1COCOC1
InChIInChI=1S/C5H8O4/c6-3-9-5-1-7-4-8-2-5/h3,5H,1-2,4H2
InChIKeyKWUHNIRSVJNCEW-UHFFFAOYSA-N
XLogP-0.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl formate?
The IUPAC name of 1,3-dioxan-5-yl formate (CID 88894611) is 1,3-dioxan-5-yl formate.
What is the SMILES notation for 1,3-dioxan-5-yl formate?
The canonical SMILES for 1,3-dioxan-5-yl formate is O=COC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl formate?
The InChIKey is KWUHNIRSVJNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-3-9-5-1-7-4-8-2-5/h3,5H,1-2,4H2.
What are the key properties of 1,3-dioxan-5-yl formate?
1,3-dioxan-5-yl formate has a molecular weight of 132.12 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl formate is sourced from PubChem (CID 88894611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).