3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate

C12H22O10 — CID 91446158

IUPAC3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
SMILESCOC(C)CCOC(=O)OOOOC(=O)OCCC(C)OC
InChIInChI=1S/C12H22O10/c1-9(15-3)5-7-17-11(13)19-21-22-20-12(14)18-8-6-10(2)16-4/h9-10H,5-8H2,1-4H3
InChIKeyYWRXKQOMOSCXFT-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.92
Rot. Bonds11

About 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate

3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate (PubChem CID 91446158) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate.

Molecular Properties

Compound Name3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
PubChem CID91446158
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
SMILESCOC(C)CCOC(=O)OOOOC(=O)OCCC(C)OC
InChIInChI=1S/C12H22O10/c1-9(15-3)5-7-17-11(13)19-21-22-20-12(14)18-8-6-10(2)16-4/h9-10H,5-8H2,1-4H3
InChIKeyYWRXKQOMOSCXFT-UHFFFAOYSA-N
XLogP1.92
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
bis(3-methoxybutylperoxy) carbonate
CID 87435267
butyl 3-methoxybutyl carbonate
CID 87247600
[(3S)-3-methoxybutyl] propanoate
CID 102330926
bis(3-methoxybutyl) pentanedioate
CID 91752160
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
4-methoxycarbonyloxybutan-2-yl methyl carbonate
CID 102005432
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
2-chloroethoxycarbonyloxyperoxy 2-chloroethyl carbonate
CID 142696815
1-hydroperoxy-3-methoxybutane
CID 18475070

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate?
The IUPAC name of 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate (CID 91446158) is 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate.
What is the SMILES notation for 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate?
The canonical SMILES for 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate is COC(C)CCOC(=O)OOOOC(=O)OCCC(C)OC.
What is the InChIKey of 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate?
The InChIKey is YWRXKQOMOSCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O10/c1-9(15-3)5-7-17-11(13)19-21-22-20-12(14)18-8-6-10(2)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate?
3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate has a molecular weight of 326.30 g/mol, XLogP of 1.92, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate is sourced from PubChem (CID 91446158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).