(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate

C10H18O5 — CID 134215716

IUPAC(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CC(=O)OC
InChIInChI=1S/C10H18O5/c1-4-7(2)10(13)15-6-8(11)5-9(12)14-3/h7-8,11H,4-6H2,1-3H3
InChIKeyVGCJCOPQFAVSJZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.50
Rot. Bonds6

About (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate

(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate (PubChem CID 134215716) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
PubChem CID134215716
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CC(=O)OC
InChIInChI=1S/C10H18O5/c1-4-7(2)10(13)15-6-8(11)5-9(12)14-3/h7-8,11H,4-6H2,1-3H3
InChIKeyVGCJCOPQFAVSJZ-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
[2-hydroxy-3-(methylamino)propyl] 2-methylbutanoate
CID 134215870
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586
[(2R)-3-methoxy-2-(3-methylbutanoylamino)-3-oxopropyl] (2S)-2-methylbutanoate
CID 46189366
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
2-hydroxybutyl 3-methylbutanoate
CID 23057192
methyl 5-amino-3-hydroxypentanoate
CID 71369778
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate?
The IUPAC name of (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate (CID 134215716) is (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate.
What is the SMILES notation for (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate?
The canonical SMILES for (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate is CCC(C)C(=O)OCC(O)CC(=O)OC.
What is the InChIKey of (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate?
The InChIKey is VGCJCOPQFAVSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-7(2)10(13)15-6-8(11)5-9(12)14-3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate?
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate has a molecular weight of 218.25 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate is sourced from PubChem (CID 134215716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).