[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate

C8H12O4 — CID 134369422

IUPAC[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate
SMILESCC(=O)OC1=CC(C)OC1CO
InChIInChI=1S/C8H12O4/c1-5-3-7(12-6(2)10)8(4-9)11-5/h3,5,8-9H,4H2,1-2H3
InChIKeyZQYLYORCGZUTKP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.21
Rot. Bonds2

About [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate

[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate (PubChem CID 134369422) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate
PubChem CID134369422
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate
SMILESCC(=O)OC1=CC(C)OC1CO
InChIInChI=1S/C8H12O4/c1-5-3-7(12-6(2)10)8(4-9)11-5/h3,5,8-9H,4H2,1-2H3
InChIKeyZQYLYORCGZUTKP-UHFFFAOYSA-N
XLogP0.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate (CID 134369422) is [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate is CC(=O)OC1=CC(C)OC1CO.
What is the InChIKey of [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate?
The InChIKey is ZQYLYORCGZUTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-7(12-6(2)10)8(4-9)11-5/h3,5,8-9H,4H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate?
[2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate has a molecular weight of 172.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methyl-2,5-dihydrofuran-3-yl] acetate is sourced from PubChem (CID 134369422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).