2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate

C17H34O5 — CID 139968242

IUPAC2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
SMILESCCCCC(CC)COC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C17H34O5/c1-8-10-11-14(9-2)12-19-15(18)20-22-21-17(6,7)13-16(3,4)5/h14H,8-13H2,1-7H3
InChIKeyGONKAJGZBNZSQM-UHFFFAOYSA-N
MW318.45 g/mol
LogP5.43
Rot. Bonds10

About 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate

2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate (PubChem CID 139968242) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate.

Molecular Properties

Compound Name2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
PubChem CID139968242
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
SMILESCCCCC(CC)COC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C17H34O5/c1-8-10-11-14(9-2)12-19-15(18)20-22-21-17(6,7)13-16(3,4)5/h14H,8-13H2,1-7H3
InChIKeyGONKAJGZBNZSQM-UHFFFAOYSA-N
XLogP5.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
2-ethylhexyl 3-methylbutylperoxy carbonate
CID 118456830
ethyl 2-ethylhexyl carbonate
CID 54194012
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
2-ethylhexyl pentadecyl carbonate
CID 91693131
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate?
The IUPAC name of 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate (CID 139968242) is 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate.
What is the SMILES notation for 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate?
The canonical SMILES for 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate is CCCCC(CC)COC(=O)OOOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate?
The InChIKey is GONKAJGZBNZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-8-10-11-14(9-2)12-19-15(18)20-22-21-17(6,7)13-16(3,4)5/h14H,8-13H2,1-7H3.
What are the key properties of 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate?
2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate has a molecular weight of 318.45 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate is sourced from PubChem (CID 139968242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).