2,3-di(propanoyloxy)propyl 2-methylpropanoate

C13H22O6 — CID 121433991

IUPAC2,3-di(propanoyloxy)propyl 2-methylpropanoate
SMILESCCC(=O)OCC(COC(=O)C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O6/c1-5-11(14)17-7-10(19-12(15)6-2)8-18-13(16)9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyMIFKZKZJNHMPIO-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.46
Rot. Bonds8

About 2,3-di(propanoyloxy)propyl 2-methylpropanoate

2,3-di(propanoyloxy)propyl 2-methylpropanoate (PubChem CID 121433991) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2,3-di(propanoyloxy)propyl 2-methylpropanoate.

Molecular Properties

Compound Name2,3-di(propanoyloxy)propyl 2-methylpropanoate
PubChem CID121433991
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2,3-di(propanoyloxy)propyl 2-methylpropanoate
SMILESCCC(=O)OCC(COC(=O)C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O6/c1-5-11(14)17-7-10(19-12(15)6-2)8-18-13(16)9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyMIFKZKZJNHMPIO-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.46
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

2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride
CID 10010089
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642

Frequently Asked Questions

What is the IUPAC name of 2,3-di(propanoyloxy)propyl 2-methylpropanoate?
The IUPAC name of 2,3-di(propanoyloxy)propyl 2-methylpropanoate (CID 121433991) is 2,3-di(propanoyloxy)propyl 2-methylpropanoate.
What is the SMILES notation for 2,3-di(propanoyloxy)propyl 2-methylpropanoate?
The canonical SMILES for 2,3-di(propanoyloxy)propyl 2-methylpropanoate is CCC(=O)OCC(COC(=O)C(C)C)OC(=O)CC.
What is the InChIKey of 2,3-di(propanoyloxy)propyl 2-methylpropanoate?
The InChIKey is MIFKZKZJNHMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-11(14)17-7-10(19-12(15)6-2)8-18-13(16)9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,3-di(propanoyloxy)propyl 2-methylpropanoate?
2,3-di(propanoyloxy)propyl 2-methylpropanoate has a molecular weight of 274.31 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propanoyloxy)propyl 2-methylpropanoate is sourced from PubChem (CID 121433991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).