(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate

C14H27FO7 — CID 87772834

IUPAC(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate
SMILESCCCCCOOC(OOF)(OC(=O)O)C(CC)CCCC
InChIInChI=1S/C14H27FO7/c1-4-7-9-11-18-20-14(21-22-15,19-13(16)17)12(6-3)10-8-5-2/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyRTAIQLNQIIKHIC-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.52
Rot. Bonds14

About (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate

(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate (PubChem CID 87772834) has the molecular formula C14H27FO7 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate
PubChem CID87772834
Molecular FormulaC14H27FO7
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate
SMILESCCCCCOOC(OOF)(OC(=O)O)C(CC)CCCC
InChIInChI=1S/C14H27FO7/c1-4-7-9-11-18-20-14(21-22-15,19-13(16)17)12(6-3)10-8-5-2/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyRTAIQLNQIIKHIC-UHFFFAOYSA-N
XLogP4.52
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[tris(propylperoxy)methyl]undecane
CID 151124007
2-ethyl-2-pentylperoxy-3-propyloctanoic acid
CID 151664647
pentoxy hypofluorite
CID 164522795
octyl 3-ethyl-2-propyl-2-silylundecanoate
CID 173470106
3-(trimethoxymethyl)undecane
CID 150552650
sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
CID 175370933
3,3-bis(butylperoxy)-2-ethylbutanoic acid
CID 23200609
tert-butyl hydrogen carbonate;octane
CID 174792423
2-bromooxyheptanoic acid
CID 151321599
methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
CID 79298011
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate?
The IUPAC name of (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate (CID 87772834) is (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate.
What is the SMILES notation for (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate?
The canonical SMILES for (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate is CCCCCOOC(OOF)(OC(=O)O)C(CC)CCCC.
What is the InChIKey of (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate?
The InChIKey is RTAIQLNQIIKHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO7/c1-4-7-9-11-18-20-14(21-22-15,19-13(16)17)12(6-3)10-8-5-2/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate?
(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate has a molecular weight of 326.36 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate is sourced from PubChem (CID 87772834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).