[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate

C18H34O10 — CID 21195091

IUPAC[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OOOC(C)(C)CCC(C)(C)OOOC(=O)OCC(C)C
InChIInChI=1S/C18H34O10/c1-13(2)11-21-15(19)23-27-25-17(5,6)9-10-18(7,8)26-28-24-16(20)22-12-14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyIWGWFZKVSFQXGU-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.67
Rot. Bonds13

About [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate

[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate (PubChem CID 21195091) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate
PubChem CID21195091
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Name[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OOOC(C)(C)CCC(C)(C)OOOC(=O)OCC(C)C
InChIInChI=1S/C18H34O10/c1-13(2)11-21-15(19)23-27-25-17(5,6)9-10-18(7,8)26-28-24-16(20)22-12-14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyIWGWFZKVSFQXGU-UHFFFAOYSA-N
XLogP4.67
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-ylperoxy 3-methylpentyl carbonate
CID 156755031
2-methylpropoxycarbonyl 2,2-dimethylpropanoate
CID 131856806
2-methylpropyl propan-2-yloxy carbonate
CID 150489292
hydroxy 2-methylpropyl carbonate
CID 140981524
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
CID 139968242
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029
2-methyl-2-(2-methylpropoxy)propanamide
CID 137483152
2-methylbut-3-en-2-yl 2-methylpropyl carbonate
CID 11217669
2-methylpropyl 2-propylpentyl carbonate
CID 138486320

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate?
The IUPAC name of [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate (CID 21195091) is [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate.
What is the SMILES notation for [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate?
The canonical SMILES for [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate is CC(C)COC(=O)OOOC(C)(C)CCC(C)(C)OOOC(=O)OCC(C)C.
What is the InChIKey of [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate?
The InChIKey is IWGWFZKVSFQXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O10/c1-13(2)11-21-15(19)23-27-25-17(5,6)9-10-18(7,8)26-28-24-16(20)22-12-14(3)4/h13-14H,9-12H2,1-8H3.
What are the key properties of [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate?
[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate has a molecular weight of 410.46 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate is sourced from PubChem (CID 21195091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).