1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate

C22H42O13 — CID 88666775

IUPAC1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate
SMILESCCCCOC(C)(OCCCC)OOOC(=O)OC(=O)OOOC(C)(OCCCC)OCCCC
InChIInChI=1S/C22H42O13/c1-7-11-15-25-21(5,26-16-12-8-2)32-34-30-19(23)29-20(24)31-35-33-22(6,27-17-13-9-3)28-18-14-10-4/h7-18H2,1-6H3
InChIKeyPKGAMUFEJASDBF-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.62
Rot. Bonds22

About 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate

1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate (PubChem CID 88666775) has the molecular formula C22H42O13 and a molecular weight of 514.57 g/mol. Its IUPAC name is 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate.

Molecular Properties

Compound Name1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate
PubChem CID88666775
Molecular FormulaC22H42O13
Molecular Weight514.57 g/mol
Exact Mass514.26
IUPAC Name1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate
SMILESCCCCOC(C)(OCCCC)OOOC(=O)OC(=O)OOOC(C)(OCCCC)OCCCC
InChIInChI=1S/C22H42O13/c1-7-11-15-25-21(5,26-16-12-8-2)32-34-30-19(23)29-20(24)31-35-33-22(6,27-17-13-9-3)28-18-14-10-4/h7-18H2,1-6H3
InChIKeyPKGAMUFEJASDBF-UHFFFAOYSA-N
XLogP5.62
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

butoxyperoxycarbonyl butylperoxy carbonate
CID 87090676
1-[1-butoxy-1-(trifluoromethoxy)ethoxy]butane
CID 22916515
tert-butylperoxy octyl carbonate
CID 162720099
bis(butylperoxy) carbonate
CID 87894849
carboxy 1,1-diethoxyhexylperoxy carbonate
CID 122421997
tert-butylperoxy propyl carbonate
CID 22326011
bis(butoxycarbonyl) carbonate
CID 87650057
2,2-dibutoxypropan-1-ol
CID 145497919
tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride
CID 174616136
1-[dibutoxy(tributoxymethoxy)methoxy]butane
CID 150729336
3,3-dipentoxybutan-2-one
CID 163406006
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate?
The IUPAC name of 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate (CID 88666775) is 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate.
What is the SMILES notation for 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate?
The canonical SMILES for 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate is CCCCOC(C)(OCCCC)OOOC(=O)OC(=O)OOOC(C)(OCCCC)OCCCC.
What is the InChIKey of 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate?
The InChIKey is PKGAMUFEJASDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O13/c1-7-11-15-25-21(5,26-16-12-8-2)32-34-30-19(23)29-20(24)31-35-33-22(6,27-17-13-9-3)28-18-14-10-4/h7-18H2,1-6H3.
What are the key properties of 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate?
1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate has a molecular weight of 514.57 g/mol, XLogP of 5.62, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxyethoxyperoxycarbonyl 1,1-dibutoxyethylperoxy carbonate is sourced from PubChem (CID 88666775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).