1,3-diacetyloxypropan-2-yl propanoate

C10H16O6 — CID 90139803

IUPAC1,3-diacetyloxypropan-2-yl propanoate
SMILESCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C10H16O6/c1-4-10(13)16-9(5-14-7(2)11)6-15-8(3)12/h9H,4-6H2,1-3H3
InChIKeySMAULKICLQIOLL-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.43
Rot. Bonds6

About 1,3-diacetyloxypropan-2-yl propanoate

1,3-diacetyloxypropan-2-yl propanoate (PubChem CID 90139803) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl propanoate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl propanoate
PubChem CID90139803
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name1,3-diacetyloxypropan-2-yl propanoate
SMILESCCC(=O)OC(COC(C)=O)COC(C)=O
InChIInChI=1S/C10H16O6/c1-4-10(13)16-9(5-14-7(2)11)6-15-8(3)12/h9H,4-6H2,1-3H3
InChIKeySMAULKICLQIOLL-UHFFFAOYSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
CID 138117103
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202

Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-yl propanoate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl propanoate (CID 90139803) is 1,3-diacetyloxypropan-2-yl propanoate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl propanoate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl propanoate is CCC(=O)OC(COC(C)=O)COC(C)=O.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl propanoate?
The InChIKey is SMAULKICLQIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-10(13)16-9(5-14-7(2)11)6-15-8(3)12/h9H,4-6H2,1-3H3.
What are the key properties of 1,3-diacetyloxypropan-2-yl propanoate?
1,3-diacetyloxypropan-2-yl propanoate has a molecular weight of 232.23 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-yl propanoate is sourced from PubChem (CID 90139803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).