1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate

C15H26O6 — CID 58900391

IUPAC1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(=O)OCC(COC(=O)CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H26O6/c1-6-12(16)19-9-11(10-20-13(17)7-2)21-14(18)15(4,5)8-3/h11H,6-10H2,1-5H3
InChIKeyYKBYIQSDDVJTJS-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.24
Rot. Bonds9

About 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate

1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 58900391) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
PubChem CID58900391
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(=O)OCC(COC(=O)CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H26O6/c1-6-12(16)19-9-11(10-20-13(17)7-2)21-14(18)15(4,5)8-3/h11H,6-10H2,1-5H3
InChIKeyYKBYIQSDDVJTJS-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.24
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-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
CID 174294700
[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid
CID 58695527
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate (CID 58900391) is 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate is CCC(=O)OCC(COC(=O)CC)OC(=O)C(C)(C)CC.
What is the InChIKey of 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is YKBYIQSDDVJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-6-12(16)19-9-11(10-20-13(17)7-2)21-14(18)15(4,5)8-3/h11H,6-10H2,1-5H3.
What are the key properties of 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate?
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 302.37 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58900391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).