2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate

C15H30O5 — CID 175051792

IUPAC2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate
SMILESCCCCC(COC(=O)O)C(C)OOC(C)(C)CCC
InChIInChI=1S/C15H30O5/c1-6-8-9-13(11-18-14(16)17)12(3)19-20-15(4,5)10-7-2/h12-13H,6-11H2,1-5H3,(H,16,17)
InChIKeyHSYIMOWXYKHRFF-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.40
Rot. Bonds11

About 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate

2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate (PubChem CID 175051792) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate.

Molecular Properties

Compound Name2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate
PubChem CID175051792
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate
SMILESCCCCC(COC(=O)O)C(C)OOC(C)(C)CCC
InChIInChI=1S/C15H30O5/c1-6-8-9-13(11-18-14(16)17)12(3)19-20-15(4,5)10-7-2/h12-13H,6-11H2,1-5H3,(H,16,17)
InChIKeyHSYIMOWXYKHRFF-UHFFFAOYSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
2-methylpentan-2-yl 2-methylhexanoate
CID 174502235
2-hydroxyhexyl hydrogen carbonate
CID 87255598
7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
CID 18381158
2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
bis(2-butyl-3-tert-butylperoxydecyl) carbonate
CID 177369720
2-[1-(2-methylprop-2-enoyloxy)ethyl]hexyl 2-methylprop-2-enoate
CID 19391086
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-octyldodecyl hydrogen carbonate
CID 89413986
(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
CID 87238700
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate?
The IUPAC name of 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate (CID 175051792) is 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate.
What is the SMILES notation for 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate?
The canonical SMILES for 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate is CCCCC(COC(=O)O)C(C)OOC(C)(C)CCC.
What is the InChIKey of 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate?
The InChIKey is HSYIMOWXYKHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-6-8-9-13(11-18-14(16)17)12(3)19-20-15(4,5)10-7-2/h12-13H,6-11H2,1-5H3,(H,16,17).
What are the key properties of 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate?
2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate has a molecular weight of 290.40 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate is sourced from PubChem (CID 175051792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).