(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate

C12H22O5 — CID 140925910

IUPAC(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
SMILESCCC(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O5/c1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2/h9,13H,5-8H2,1-4H3
InChIKeyXGHCEHZZPZUNAK-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.28
Rot. Bonds7

About (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate

(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate (PubChem CID 140925910) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
PubChem CID140925910
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
SMILESCCC(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O5/c1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2/h9,13H,5-8H2,1-4H3
InChIKeyXGHCEHZZPZUNAK-UHFFFAOYSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
CID 88860865
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate (CID 140925910) is (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate is CCC(=O)OCC(O)COC(=O)C(C)(C)CC.
What is the InChIKey of (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate?
The InChIKey is XGHCEHZZPZUNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2/h9,13H,5-8H2,1-4H3.
What are the key properties of (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate?
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate has a molecular weight of 246.30 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 140925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).