2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate

C18H34O9 — CID 151321573

IUPAC2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate
SMILESCCCCC(COC(=O)OC(=O)OCC(CCCC)OOCC)OOCC
InChIInChI=1S/C18H34O9/c1-5-9-11-15(26-23-7-3)13-21-17(19)25-18(20)22-14-16(12-10-6-2)27-24-8-4/h15-16H,5-14H2,1-4H3
InChIKeyOGOOELBBIKLFSS-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.33
Rot. Bonds16

About 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate

2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate (PubChem CID 151321573) has the molecular formula C18H34O9 and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate.

Molecular Properties

Compound Name2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate
PubChem CID151321573
Molecular FormulaC18H34O9
Molecular Weight394.46 g/mol
Exact Mass394.22
IUPAC Name2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate
SMILESCCCCC(COC(=O)OC(=O)OCC(CCCC)OOCC)OOCC
InChIInChI=1S/C18H34O9/c1-5-9-11-15(26-23-7-3)13-21-17(19)25-18(20)22-14-16(12-10-6-2)27-24-8-4/h15-16H,5-14H2,1-4H3
InChIKeyOGOOELBBIKLFSS-UHFFFAOYSA-N
XLogP4.33
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-ethoxyethoxy)octyl] carbonate
CID 87841193
1-ethylperoxypentan-1-ol
CID 140993826
ethyl 2-ethylhexyl carbonate
CID 54194012
diheptan-3-yl carbonate
CID 87131933
N-nonan-5-yloxypropanamide
CID 140841027
bis(butoxycarbonyl) carbonate
CID 87650057
2-ethoxyoctyl hydrogen carbonate
CID 139923121
ethyl 2-carbamoylhexanoate
CID 13444608
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-ethoxyhexan-2-yl hydrogen carbonate
CID 139923308
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
2-undecanoyloxyhexyl undecanoate
CID 71464932

Frequently Asked Questions

What is the IUPAC name of 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate?
The IUPAC name of 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate (CID 151321573) is 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate.
What is the SMILES notation for 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate?
The canonical SMILES for 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate is CCCCC(COC(=O)OC(=O)OCC(CCCC)OOCC)OOCC.
What is the InChIKey of 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate?
The InChIKey is OGOOELBBIKLFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9/c1-5-9-11-15(26-23-7-3)13-21-17(19)25-18(20)22-14-16(12-10-6-2)27-24-8-4/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate?
2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate has a molecular weight of 394.46 g/mol, XLogP of 4.33, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylperoxyhexoxycarbonyl 2-ethylperoxyhexyl carbonate is sourced from PubChem (CID 151321573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).