[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate

C11H20O5 — CID 122525309

IUPAC[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
SMILESCC(=O)OCC(COC(C)=O)CC(C)(C)O
InChIInChI=1S/C11H20O5/c1-8(12)15-6-10(5-11(3,4)14)7-16-9(2)13/h10,14H,5-7H2,1-4H3
InChIKeyNZGUDUJGXVTHJE-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.89
Rot. Bonds6

About [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate

[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate (PubChem CID 122525309) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
PubChem CID122525309
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
SMILESCC(=O)OCC(COC(C)=O)CC(C)(C)O
InChIInChI=1S/C11H20O5/c1-8(12)15-6-10(5-11(3,4)14)7-16-9(2)13/h10,14H,5-7H2,1-4H3
InChIKeyNZGUDUJGXVTHJE-UHFFFAOYSA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate (CID 122525309) is [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate is CC(=O)OCC(COC(C)=O)CC(C)(C)O.
What is the InChIKey of [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate?
The InChIKey is NZGUDUJGXVTHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-8(12)15-6-10(5-11(3,4)14)7-16-9(2)13/h10,14H,5-7H2,1-4H3.
What are the key properties of [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate?
[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate has a molecular weight of 232.28 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate is sourced from PubChem (CID 122525309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).