2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one

C9H16O6 — CID 71025021

IUPAC2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one
SMILESCCOC1(C(C)O)OCC(=O)C(CO)O1
InChIInChI=1S/C9H16O6/c1-3-13-9(6(2)11)14-5-7(12)8(4-10)15-9/h6,8,10-11H,3-5H2,1-2H3
InChIKeyXAKIMLOHSKIVPD-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.97
Rot. Bonds4

About 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one

2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one (PubChem CID 71025021) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one
PubChem CID71025021
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one
SMILESCCOC1(C(C)O)OCC(=O)C(CO)O1
InChIInChI=1S/C9H16O6/c1-3-13-9(6(2)11)14-5-7(12)8(4-10)15-9/h6,8,10-11H,3-5H2,1-2H3
InChIKeyXAKIMLOHSKIVPD-UHFFFAOYSA-N
XLogP-0.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one?
The IUPAC name of 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one (CID 71025021) is 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one.
What is the SMILES notation for 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one?
The canonical SMILES for 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one is CCOC1(C(C)O)OCC(=O)C(CO)O1.
What is the InChIKey of 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one?
The InChIKey is XAKIMLOHSKIVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-3-13-9(6(2)11)14-5-7(12)8(4-10)15-9/h6,8,10-11H,3-5H2,1-2H3.
What are the key properties of 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one?
2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one has a molecular weight of 220.22 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-dioxan-5-one is sourced from PubChem (CID 71025021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).