2,3-diacetyloxypropyl acetate

C9H14O6 — CID 5541

💊View drug profile → triacetin
IUPAC2,3-diacetyloxypropyl acetate
SMILESCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKeyURAYPUMNDPQOKB-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.04
Rot. Bonds5

About 2,3-diacetyloxypropyl acetate

2,3-diacetyloxypropyl acetate (PubChem CID 5541) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl acetate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl acetate
PubChem CID5541
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2,3-diacetyloxypropyl acetate
SMILESCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKeyURAYPUMNDPQOKB-UHFFFAOYSA-N
XLogP0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.04
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

Tributyrin
CID 6050
Propylene Glycol Diacetate
CID 12198
Propylene glycol methyl ether acetate
CID 7946
Tripropionin
CID 8763
Dipropylene glycol methyl ether acetate
CID 9815489
Diethylene glycol, diacetate
CID 69411
2-Propanol, 1-ethoxy-, 2-acetate
CID 171378
1-Propanol, 2-methoxy-, 1-acetate
CID 51132
Propylene glycol dipropionate
CID 112002
Diisopropyl oxalate
CID 69209
Ethylene glycol dipropionate
CID 135968
1,3-Butanediol diacetate
CID 79140

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl acetate?
The IUPAC name of 2,3-diacetyloxypropyl acetate (CID 5541) is 2,3-diacetyloxypropyl acetate.
What is the SMILES notation for 2,3-diacetyloxypropyl acetate?
The canonical SMILES for 2,3-diacetyloxypropyl acetate is CC(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl acetate?
The InChIKey is URAYPUMNDPQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3.
What are the key properties of 2,3-diacetyloxypropyl acetate?
2,3-diacetyloxypropyl acetate has a molecular weight of 218.20 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl acetate is sourced from PubChem (CID 5541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).