[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate

C13H24O9 — CID 18721073

IUPAC[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(O)COCC(O)COCC(O)COC(C)=O
InChIInChI=1S/C13H24O9/c1-9(14)21-7-12(17)5-19-3-11(16)4-20-6-13(18)8-22-10(2)15/h11-13,16-18H,3-8H2,1-2H3
InChIKeyHDHNZPAIXHOBKN-UHFFFAOYSA-N
MW324.33 g/mol
LogP-1.77
Rot. Bonds12

About [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate

[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate (PubChem CID 18721073) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate
PubChem CID18721073
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(O)COCC(O)COCC(O)COC(C)=O
InChIInChI=1S/C13H24O9/c1-9(14)21-7-12(17)5-19-3-11(16)4-20-6-13(18)8-22-10(2)15/h11-13,16-18H,3-8H2,1-2H3
InChIKeyHDHNZPAIXHOBKN-UHFFFAOYSA-N
XLogP-1.77
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate?
The IUPAC name of [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate (CID 18721073) is [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate.
What is the SMILES notation for [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate?
The canonical SMILES for [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate is CC(=O)OCC(O)COCC(O)COCC(O)COC(C)=O.
What is the InChIKey of [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate?
The InChIKey is HDHNZPAIXHOBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O9/c1-9(14)21-7-12(17)5-19-3-11(16)4-20-6-13(18)8-22-10(2)15/h11-13,16-18H,3-8H2,1-2H3.
What are the key properties of [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate?
[3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate has a molecular weight of 324.33 g/mol, XLogP of -1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-acetyloxy-2-hydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] acetate is sourced from PubChem (CID 18721073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).