methyl 3,4-di(propanoyloxy)butanoate

C11H18O6 — CID 139957469

IUPACmethyl 3,4-di(propanoyloxy)butanoate
SMILESCCC(=O)OCC(CC(=O)OC)OC(=O)CC
InChIInChI=1S/C11H18O6/c1-4-9(12)16-7-8(6-11(14)15-3)17-10(13)5-2/h8H,4-7H2,1-3H3
InChIKeyWDBGKTXZTPYYOZ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.82
Rot. Bonds7

About methyl 3,4-di(propanoyloxy)butanoate

methyl 3,4-di(propanoyloxy)butanoate (PubChem CID 139957469) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 3,4-di(propanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 3,4-di(propanoyloxy)butanoate
PubChem CID139957469
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl 3,4-di(propanoyloxy)butanoate
SMILESCCC(=O)OCC(CC(=O)OC)OC(=O)CC
InChIInChI=1S/C11H18O6/c1-4-9(12)16-7-8(6-11(14)15-3)17-10(13)5-2/h8H,4-7H2,1-3H3
InChIKeyWDBGKTXZTPYYOZ-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.82
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
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
CID 167334901
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
CID 162076358

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-di(propanoyloxy)butanoate?
The IUPAC name of methyl 3,4-di(propanoyloxy)butanoate (CID 139957469) is methyl 3,4-di(propanoyloxy)butanoate.
What is the SMILES notation for methyl 3,4-di(propanoyloxy)butanoate?
The canonical SMILES for methyl 3,4-di(propanoyloxy)butanoate is CCC(=O)OCC(CC(=O)OC)OC(=O)CC.
What is the InChIKey of methyl 3,4-di(propanoyloxy)butanoate?
The InChIKey is WDBGKTXZTPYYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-9(12)16-7-8(6-11(14)15-3)17-10(13)5-2/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3,4-di(propanoyloxy)butanoate?
methyl 3,4-di(propanoyloxy)butanoate has a molecular weight of 246.26 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-di(propanoyloxy)butanoate is sourced from PubChem (CID 139957469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).