2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate

C21H38O9 — CID 157133571

IUPAC2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H20O5.C9H18O4/c1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-4-9(2,3)8(12)13-6-7(11)5-10/h5-8H2,1-4H3;7,10-11H,4-6H2,1-3H3
InChIKeyAJIVXBPVDTXOTM-UHFFFAOYSA-N
MW434.53 g/mol
LogP1.81
Rot. Bonds12

About 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate

2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 157133571) has the molecular formula C21H38O9 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID157133571
Molecular FormulaC21H38O9
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H20O5.C9H18O4/c1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-4-9(2,3)8(12)13-6-7(11)5-10/h5-8H2,1-4H3;7,10-11H,4-6H2,1-3H3
InChIKeyAJIVXBPVDTXOTM-UHFFFAOYSA-N
XLogP1.81
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-hexan-2-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 157369434
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 159079302
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
CID 59853365
CID 59853365
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate (CID 157133571) is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is AJIVXBPVDTXOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C9H18O4/c1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-4-9(2,3)8(12)13-6-7(11)5-10/h5-8H2,1-4H3;7,10-11H,4-6H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate?
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 434.53 g/mol, XLogP of 1.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157133571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).