tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate

C48H88O28 — CID 158897155

IUPACtert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
SMILESCC(CO)OC(=O)OC(C)COC(=O)OC(C)(C)C.CC(CO)OC(=O)OCC(C)OC(=O)OC(C)(C)C.CC(O)COC(=O)OC(C)COC(=O)OC(C)(C)C.CC(O)COC(=O)OCC(C)OC(=O)OC(C)(C)C
InChIInChI=1S/4C12H22O7/c1-8(13)6-16-10(14)18-9(2)7-17-11(15)19-12(3,4)5;1-8(13)6-16-10(14)17-7-9(2)18-11(15)19-12(3,4)5;1-8(6-13)17-11(15)18-9(2)7-16-10(14)19-12(3,4)5;1-8(6-13)17-10(14)16-7-9(2)18-11(15)19-12(3,4)5/h4*8-9,13H,6-7H2,1-5H3
InChIKeyJEZABUMVGMZQIL-UHFFFAOYSA-N
MW1113.20 g/mol
LogP7.44
Rot. Bonds20

About tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate

tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate (PubChem CID 158897155) has the molecular formula C48H88O28 and a molecular weight of 1113.20 g/mol. Its IUPAC name is tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate.

Molecular Properties

Compound Nametert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
PubChem CID158897155
Molecular FormulaC48H88O28
Molecular Weight1113.20 g/mol
Exact Mass1112.55
IUPAC Nametert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
SMILESCC(CO)OC(=O)OC(C)COC(=O)OC(C)(C)C.CC(CO)OC(=O)OCC(C)OC(=O)OC(C)(C)C.CC(O)COC(=O)OC(C)COC(=O)OC(C)(C)C.CC(O)COC(=O)OCC(C)OC(=O)OC(C)(C)C
InChIInChI=1S/4C12H22O7/c1-8(13)6-16-10(14)18-9(2)7-17-11(15)19-12(3,4)5;1-8(13)6-16-10(14)17-7-9(2)18-11(15)19-12(3,4)5;1-8(6-13)17-11(15)18-9(2)7-16-10(14)19-12(3,4)5;1-8(6-13)17-10(14)16-7-9(2)18-11(15)19-12(3,4)5/h4*8-9,13H,6-7H2,1-5H3
InChIKeyJEZABUMVGMZQIL-UHFFFAOYSA-N
XLogP7.44
TPSA365.16 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.20
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis[1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] carbonate;bis[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl] carbonate;tert-butyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate;carbon dioxide;2-methyloxirane
CID 160736202
1-hydroxypropan-2-yl 1-phosphanyloxycarbonyloxypropan-2-yl carbonate
CID 153444400
bis[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl] carbonate;tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]butan-2-yloxycarbonyloxy]propyl carbonate;tert-butyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate;carbon dioxide;2-methyloxirane
CID 159094800
bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
CID 18965870
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
dimethyl carbonate;methanol;1-methoxycarbonyloxypropan-2-yl methyl carbonate;propane-1,2-diol
CID 161167335
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
CID 88542811
1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
CID 155655819
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
1-hydroxypropan-2-yl N-methylcarbamate;2-hydroxypropyl N-methylcarbamate
CID 157191539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate?
The IUPAC name of tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate (CID 158897155) is tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate.
What is the SMILES notation for tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate?
The canonical SMILES for tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate is CC(CO)OC(=O)OC(C)COC(=O)OC(C)(C)C.CC(CO)OC(=O)OCC(C)OC(=O)OC(C)(C)C.CC(O)COC(=O)OC(C)COC(=O)OC(C)(C)C.CC(O)COC(=O)OCC(C)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate?
The InChIKey is JEZABUMVGMZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H22O7/c1-8(13)6-16-10(14)18-9(2)7-17-11(15)19-12(3,4)5;1-8(13)6-16-10(14)17-7-9(2)18-11(15)19-12(3,4)5;1-8(6-13)17-11(15)18-9(2)7-16-10(14)19-12(3,4)5;1-8(6-13)17-10(14)16-7-9(2)18-11(15)19-12(3,4)5/h4*8-9,13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate?
tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate has a molecular weight of 1113.20 g/mol, XLogP of 7.44, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate is sourced from PubChem (CID 158897155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).