[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate

C8H14O4 — CID 23562413

IUPAC[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(C)COC1CO
InChIInChI=1S/C8H14O4/c1-5-4-11-7(3-9)8(5)12-6(2)10/h5,7-9H,3-4H2,1-2H3
InChIKeyOJGUMKLCTKWQBV-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.05
Rot. Bonds2

About [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate

[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate (PubChem CID 23562413) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
PubChem CID23562413
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1C(C)COC1CO
InChIInChI=1S/C8H14O4/c1-5-4-11-7(3-9)8(5)12-6(2)10/h5,7-9H,3-4H2,1-2H3
InChIKeyOJGUMKLCTKWQBV-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 21336534
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562379
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
(2R,3S,4S,5R)-2-(hydroxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 58017669
2-(hydroxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699685
[(3R,4R)-3,4,5-trimethyloxan-2-yl]methanol
CID 58400213
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate (CID 23562413) is [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate is CC(=O)OC1C(C)COC1CO.
What is the InChIKey of [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate?
The InChIKey is OJGUMKLCTKWQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-4-11-7(3-9)8(5)12-6(2)10/h5,7-9H,3-4H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate?
[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate has a molecular weight of 174.20 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 23562413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).