2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate

C15H21ClO8 — CID 174813575

IUPAC2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate
SMILESCCCCOOC(C)(C)OC(=O)O.O=C(OOCl)c1ccccc1
InChIInChI=1S/C8H16O5.C7H5ClO3/c1-4-5-6-11-13-8(2,3)12-7(9)10;8-11-10-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3,(H,9,10);1-5H
InChIKeyDINATQZMNBXZIL-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.09
Rot. Bonds8

About 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate

2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate (PubChem CID 174813575) has the molecular formula C15H21ClO8 and a molecular weight of 364.78 g/mol. Its IUPAC name is 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate.

Molecular Properties

Compound Name2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate
PubChem CID174813575
Molecular FormulaC15H21ClO8
Molecular Weight364.78 g/mol
Exact Mass364.09
IUPAC Name2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate
SMILESCCCCOOC(C)(C)OC(=O)O.O=C(OOCl)c1ccccc1
InChIInChI=1S/C8H16O5.C7H5ClO3/c1-4-5-6-11-13-8(2,3)12-7(9)10;8-11-10-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3,(H,9,10);1-5H
InChIKeyDINATQZMNBXZIL-UHFFFAOYSA-N
XLogP4.09
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
CID 88518227
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
cerium;pentyl benzenecarboperoxoate
CID 159802548
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
benzoyl benzoate;butyl acetate
CID 174908131
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate?
The IUPAC name of 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate (CID 174813575) is 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate.
What is the SMILES notation for 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate?
The canonical SMILES for 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate is CCCCOOC(C)(C)OC(=O)O.O=C(OOCl)c1ccccc1.
What is the InChIKey of 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate?
The InChIKey is DINATQZMNBXZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5.C7H5ClO3/c1-4-5-6-11-13-8(2,3)12-7(9)10;8-11-10-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3,(H,9,10);1-5H.
What are the key properties of 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate?
2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate has a molecular weight of 364.78 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate is sourced from PubChem (CID 174813575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).