bis(1-hydroperoxypropan-2-yl) carbonate

C7H14O7 — CID 174639053

IUPACbis(1-hydroperoxypropan-2-yl) carbonate
SMILESCC(COO)OC(=O)OC(C)COO
InChIInChI=1S/C7H14O7/c1-5(3-11-9)13-7(8)14-6(2)4-12-10/h5-6,9-10H,3-4H2,1-2H3
InChIKeyCJIDXMAUEHWMGO-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.90
Rot. Bonds6

About bis(1-hydroperoxypropan-2-yl) carbonate

bis(1-hydroperoxypropan-2-yl) carbonate (PubChem CID 174639053) has the molecular formula C7H14O7 and a molecular weight of 210.18 g/mol. Its IUPAC name is bis(1-hydroperoxypropan-2-yl) carbonate.

Molecular Properties

Compound Namebis(1-hydroperoxypropan-2-yl) carbonate
PubChem CID174639053
Molecular FormulaC7H14O7
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Namebis(1-hydroperoxypropan-2-yl) carbonate
SMILESCC(COO)OC(=O)OC(C)COO
InChIInChI=1S/C7H14O7/c1-5(3-11-9)13-7(8)14-6(2)4-12-10/h5-6,9-10H,3-4H2,1-2H3
InChIKeyCJIDXMAUEHWMGO-UHFFFAOYSA-N
XLogP0.90
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis(1-hydroperoxypropan-2-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
1-hydroxypropan-2-yl 1-phosphanyloxycarbonyloxypropan-2-yl carbonate
CID 153444400
1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate
CID 162486788
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
bis(hex-5-yn-2-yl) carbonate
CID 89437544
1-(methylamino)propan-2-yl propan-2-yl carbonate
CID 79337104
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
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
CID 88542811

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroperoxypropan-2-yl) carbonate?
The IUPAC name of bis(1-hydroperoxypropan-2-yl) carbonate (CID 174639053) is bis(1-hydroperoxypropan-2-yl) carbonate.
What is the SMILES notation for bis(1-hydroperoxypropan-2-yl) carbonate?
The canonical SMILES for bis(1-hydroperoxypropan-2-yl) carbonate is CC(COO)OC(=O)OC(C)COO.
What is the InChIKey of bis(1-hydroperoxypropan-2-yl) carbonate?
The InChIKey is CJIDXMAUEHWMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O7/c1-5(3-11-9)13-7(8)14-6(2)4-12-10/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of bis(1-hydroperoxypropan-2-yl) carbonate?
bis(1-hydroperoxypropan-2-yl) carbonate has a molecular weight of 210.18 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroperoxypropan-2-yl) carbonate is sourced from PubChem (CID 174639053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).