5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one

C7H12O4 — CID 11051942

IUPAC5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one
SMILESCCC1(CO)COC(=O)OC1
InChIInChI=1S/C7H12O4/c1-2-7(3-8)4-10-6(9)11-5-7/h8H,2-5H2,1H3
InChIKeyULLQSQVSYJHWHX-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.54
Rot. Bonds2

About 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one

5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one (PubChem CID 11051942) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one
PubChem CID11051942
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one
SMILESCCC1(CO)COC(=O)OC1
InChIInChI=1S/C7H12O4/c1-2-7(3-8)4-10-6(9)11-5-7/h8H,2-5H2,1H3
InChIKeyULLQSQVSYJHWHX-UHFFFAOYSA-N
XLogP0.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one?
The IUPAC name of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one (CID 11051942) is 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one.
What is the SMILES notation for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one?
The canonical SMILES for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one is CCC1(CO)COC(=O)OC1.
What is the InChIKey of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one?
The InChIKey is ULLQSQVSYJHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-7(3-8)4-10-6(9)11-5-7/h8H,2-5H2,1H3.
What are the key properties of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one?
5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one has a molecular weight of 160.17 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-one is sourced from PubChem (CID 11051942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).