(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate

C26H50O8 — CID 139887865

IUPAC(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)OC(C)CCCCCC
InChIInChI=1S/C26H50O8/c1-9-11-13-15-17-21(3)29-23(27)31-33-25(5,6)19-20-26(7,8)34-32-24(28)30-22(4)18-16-14-12-10-2/h21-22H,9-20H2,1-8H3
InChIKeyCQTXDKLSCDZZQI-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.21
Rot. Bonds19

About (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate

(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate (PubChem CID 139887865) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate.

Molecular Properties

Compound Name(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
PubChem CID139887865
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Name(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)OC(C)CCCCCC
InChIInChI=1S/C26H50O8/c1-9-11-13-15-17-21(3)29-23(27)31-33-25(5,6)19-20-26(7,8)34-32-24(28)30-22(4)18-16-14-12-10-2/h21-22H,9-20H2,1-8H3
InChIKeyCQTXDKLSCDZZQI-UHFFFAOYSA-N
XLogP8.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
decan-2-yl 2-methylpropyl carbonate
CID 91692891
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
dodecan-2-yl carbamate
CID 87166225
hexadecan-2-yl propanoate
CID 154494346
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate?
The IUPAC name of (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate (CID 139887865) is (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate.
What is the SMILES notation for (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate?
The canonical SMILES for (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate is CCCCCCC(C)OC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)OC(C)CCCCCC.
What is the InChIKey of (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate?
The InChIKey is CQTXDKLSCDZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-9-11-13-15-17-21(3)29-23(27)31-33-25(5,6)19-20-26(7,8)34-32-24(28)30-22(4)18-16-14-12-10-2/h21-22H,9-20H2,1-8H3.
What are the key properties of (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate?
(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate has a molecular weight of 490.68 g/mol, XLogP of 8.21, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate is sourced from PubChem (CID 139887865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).