2-ethylhexyl 3-methylbutylperoxy carbonate

C14H28O5 — CID 118456830

IUPAC2-ethylhexyl 3-methylbutylperoxy carbonate
SMILESCCCCC(CC)COC(=O)OOOCCC(C)C
InChIInChI=1S/C14H28O5/c1-5-7-8-13(6-2)11-16-14(15)18-19-17-10-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyHYFUNYWXYPUNOW-UHFFFAOYSA-N
MW276.37 g/mol
LogP4.27
Rot. Bonds11

About 2-ethylhexyl 3-methylbutylperoxy carbonate

2-ethylhexyl 3-methylbutylperoxy carbonate (PubChem CID 118456830) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-ethylhexyl 3-methylbutylperoxy carbonate.

Molecular Properties

Compound Name2-ethylhexyl 3-methylbutylperoxy carbonate
PubChem CID118456830
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name2-ethylhexyl 3-methylbutylperoxy carbonate
SMILESCCCCC(CC)COC(=O)OOOCCC(C)C
InChIInChI=1S/C14H28O5/c1-5-7-8-13(6-2)11-16-14(15)18-19-17-10-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyHYFUNYWXYPUNOW-UHFFFAOYSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl 4-methylpentanoate
CID 134988368
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-ethylhexyl 2,4,4-trimethylpentan-2-ylperoxy carbonate
CID 139968242
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
2-ethylhexyl 5-methylhexanoate
CID 129117635
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(butylperoxy) carbonate
CID 87894849
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-methylbutylperoxy carbonate?
The IUPAC name of 2-ethylhexyl 3-methylbutylperoxy carbonate (CID 118456830) is 2-ethylhexyl 3-methylbutylperoxy carbonate.
What is the SMILES notation for 2-ethylhexyl 3-methylbutylperoxy carbonate?
The canonical SMILES for 2-ethylhexyl 3-methylbutylperoxy carbonate is CCCCC(CC)COC(=O)OOOCCC(C)C.
What is the InChIKey of 2-ethylhexyl 3-methylbutylperoxy carbonate?
The InChIKey is HYFUNYWXYPUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5/c1-5-7-8-13(6-2)11-16-14(15)18-19-17-10-9-12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-methylbutylperoxy carbonate?
2-ethylhexyl 3-methylbutylperoxy carbonate has a molecular weight of 276.37 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-methylbutylperoxy carbonate is sourced from PubChem (CID 118456830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).