3-hexylperoxyprop-2-enyl hydrogen carbonate

C10H18O5 — CID 173391714

IUPAC3-hexylperoxyprop-2-enyl hydrogen carbonate
SMILESCCCCCCOOC=CCOC(=O)O
InChIInChI=1S/C10H18O5/c1-2-3-4-5-8-14-15-9-6-7-13-10(11)12/h6,9H,2-5,7-8H2,1H3,(H,11,12)
InChIKeyDBXKQLWNJSLAOF-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.72
Rot. Bonds9

About 3-hexylperoxyprop-2-enyl hydrogen carbonate

3-hexylperoxyprop-2-enyl hydrogen carbonate (PubChem CID 173391714) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-hexylperoxyprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name3-hexylperoxyprop-2-enyl hydrogen carbonate
PubChem CID173391714
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name3-hexylperoxyprop-2-enyl hydrogen carbonate
SMILESCCCCCCOOC=CCOC(=O)O
InChIInChI=1S/C10H18O5/c1-2-3-4-5-8-14-15-9-6-7-13-10(11)12/h6,9H,2-5,7-8H2,1H3,(H,11,12)
InChIKeyDBXKQLWNJSLAOF-UHFFFAOYSA-N
XLogP2.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate
CID 88652306
butyl hydrogen carbonate
CID 157271096
guanidine;hexadecyl hydrogen carbonate;tetramethylazanium
CID 174736902
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
octoxyperoxy hydrogen carbonate
CID 23448449
3-pentoxyprop-2-enyl prop-2-enoate
CID 173309535

Frequently Asked Questions

What is the IUPAC name of 3-hexylperoxyprop-2-enyl hydrogen carbonate?
The IUPAC name of 3-hexylperoxyprop-2-enyl hydrogen carbonate (CID 173391714) is 3-hexylperoxyprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 3-hexylperoxyprop-2-enyl hydrogen carbonate?
The canonical SMILES for 3-hexylperoxyprop-2-enyl hydrogen carbonate is CCCCCCOOC=CCOC(=O)O.
What is the InChIKey of 3-hexylperoxyprop-2-enyl hydrogen carbonate?
The InChIKey is DBXKQLWNJSLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-2-3-4-5-8-14-15-9-6-7-13-10(11)12/h6,9H,2-5,7-8H2,1H3,(H,11,12).
What are the key properties of 3-hexylperoxyprop-2-enyl hydrogen carbonate?
3-hexylperoxyprop-2-enyl hydrogen carbonate has a molecular weight of 218.25 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylperoxyprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 173391714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).