[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate

C16H22O5 — CID 54296810

IUPAC[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C16H22O5/c1-4-16(2,3)15(19)21-11-13(17)10-20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3
InChIKeySBIPMESZBHLURI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.18
Rot. Bonds7

About [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate

[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate (PubChem CID 54296810) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
PubChem CID54296810
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C16H22O5/c1-4-16(2,3)15(19)21-11-13(17)10-20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3
InChIKeySBIPMESZBHLURI-UHFFFAOYSA-N
XLogP2.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate
CID 155656351
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
CID 11484150

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate (CID 54296810) is [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate is CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccccc1.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate?
The InChIKey is SBIPMESZBHLURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-16(2,3)15(19)21-11-13(17)10-20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate?
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate is sourced from PubChem (CID 54296810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).