[2-(hydroxymethyl)oxan-3-yl] acetate

C8H14O4 — CID 164943022

IUPAC[2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1CCCOC1CO
InChIInChI=1S/C8H14O4/c1-6(10)12-7-3-2-4-11-8(7)5-9/h7-9H,2-5H2,1H3
InChIKeyGOOVKRWOCTZNHS-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.09
Rot. Bonds2

About [2-(hydroxymethyl)oxan-3-yl] acetate

[2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 164943022) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID164943022
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1CCCOC1CO
InChIInChI=1S/C8H14O4/c1-6(10)12-7-3-2-4-11-8(7)5-9/h7-9H,2-5H2,1H3
InChIKeyGOOVKRWOCTZNHS-UHFFFAOYSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)oxan-3-yl] acetate (CID 164943022) is [2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1CCCOC1CO.
What is the InChIKey of [2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is GOOVKRWOCTZNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(10)12-7-3-2-4-11-8(7)5-9/h7-9H,2-5H2,1H3.
What are the key properties of [2-(hydroxymethyl)oxan-3-yl] acetate?
[2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 174.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 164943022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).