2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate

C19H36O7 — CID 159604841

IUPAC2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCC1CCCO1
InChIInChI=1S/C10H18O3.C9H18O4/c1-3-8(2)10(11)13-7-9-5-4-6-12-9;1-4-9(2,3)8(12)13-6-7(11)5-10/h8-9H,3-7H2,1-2H3;7,10-11H,4-6H2,1-3H3
InChIKeyMLYIBYLULDEABJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP2.07
Rot. Bonds9

About 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate

2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate (PubChem CID 159604841) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
PubChem CID159604841
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCC1CCCO1
InChIInChI=1S/C10H18O3.C9H18O4/c1-3-8(2)10(11)13-7-9-5-4-6-12-9;1-4-9(2,3)8(12)13-6-7(11)5-10/h8-9H,3-7H2,1-2H3;7,10-11H,4-6H2,1-3H3
InChIKeyMLYIBYLULDEABJ-UHFFFAOYSA-N
XLogP2.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
CID 157193560
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-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 91041600
2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
CID 143204429
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate (CID 159604841) is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate is CCC(C)(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCC1CCCO1.
What is the InChIKey of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate?
The InChIKey is MLYIBYLULDEABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C9H18O4/c1-3-8(2)10(11)13-7-9-5-4-6-12-9;1-4-9(2,3)8(12)13-6-7(11)5-10/h8-9H,3-7H2,1-2H3;7,10-11H,4-6H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate?
2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate has a molecular weight of 376.49 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 159604841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).