1,1,2-tris(methylperoxy)propyl hydrogen carbonate

C7H14O9 — CID 155408838

IUPAC1,1,2-tris(methylperoxy)propyl hydrogen carbonate
SMILESCOOC(C)C(OOC)(OOC)OC(=O)O
InChIInChI=1S/C7H14O9/c1-5(14-10-2)7(15-11-3,16-12-4)13-6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyFVKGHDUCIZCONY-UHFFFAOYSA-N
MW242.18 g/mol
LogP0.46
Rot. Bonds8

About 1,1,2-tris(methylperoxy)propyl hydrogen carbonate

1,1,2-tris(methylperoxy)propyl hydrogen carbonate (PubChem CID 155408838) has the molecular formula C7H14O9 and a molecular weight of 242.18 g/mol. Its IUPAC name is 1,1,2-tris(methylperoxy)propyl hydrogen carbonate.

Molecular Properties

Compound Name1,1,2-tris(methylperoxy)propyl hydrogen carbonate
PubChem CID155408838
Molecular FormulaC7H14O9
Molecular Weight242.18 g/mol
Exact Mass242.06
IUPAC Name1,1,2-tris(methylperoxy)propyl hydrogen carbonate
SMILESCOOC(C)C(OOC)(OOC)OC(=O)O
InChIInChI=1S/C7H14O9/c1-5(14-10-2)7(15-11-3,16-12-4)13-6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyFVKGHDUCIZCONY-UHFFFAOYSA-N
XLogP0.46
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylperoxypropanoic acid
CID 151920792
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
methoxy hydrogen carbonate
CID 19018247
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
CID 54246079
1,1-dimethoxypropyl hydrogen carbonate
CID 175172904
carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
CID 140981056
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
(2S)-2-hydroxypropanoic acid;methyl hydrogen carbonate
CID 158096678
2-fluoropropan-2-yl hydrogen carbonate
CID 87318684
carbonic acid;2-propan-2-ylperoxypropane
CID 87099800
2,2,3-trimethoxybutanoic acid
CID 175415253

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(methylperoxy)propyl hydrogen carbonate?
The IUPAC name of 1,1,2-tris(methylperoxy)propyl hydrogen carbonate (CID 155408838) is 1,1,2-tris(methylperoxy)propyl hydrogen carbonate.
What is the SMILES notation for 1,1,2-tris(methylperoxy)propyl hydrogen carbonate?
The canonical SMILES for 1,1,2-tris(methylperoxy)propyl hydrogen carbonate is COOC(C)C(OOC)(OOC)OC(=O)O.
What is the InChIKey of 1,1,2-tris(methylperoxy)propyl hydrogen carbonate?
The InChIKey is FVKGHDUCIZCONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O9/c1-5(14-10-2)7(15-11-3,16-12-4)13-6(8)9/h5H,1-4H3,(H,8,9).
What are the key properties of 1,1,2-tris(methylperoxy)propyl hydrogen carbonate?
1,1,2-tris(methylperoxy)propyl hydrogen carbonate has a molecular weight of 242.18 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(methylperoxy)propyl hydrogen carbonate is sourced from PubChem (CID 155408838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).