3-(octylamino)propoxyperoxy hydrogen carbonate

C12H25NO6 — CID 168890596

IUPAC3-(octylamino)propoxyperoxy hydrogen carbonate
SMILESCCCCCCCCNCCCOOOOC(=O)O
InChIInChI=1S/C12H25NO6/c1-2-3-4-5-6-7-9-13-10-8-11-16-18-19-17-12(14)15/h13H,2-11H2,1H3,(H,14,15)
InChIKeyPISGQDJQQZGWKA-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.82
Rot. Bonds14

About 3-(octylamino)propoxyperoxy hydrogen carbonate

3-(octylamino)propoxyperoxy hydrogen carbonate (PubChem CID 168890596) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(octylamino)propoxyperoxy hydrogen carbonate.

Molecular Properties

Compound Name3-(octylamino)propoxyperoxy hydrogen carbonate
PubChem CID168890596
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Name3-(octylamino)propoxyperoxy hydrogen carbonate
SMILESCCCCCCCCNCCCOOOOC(=O)O
InChIInChI=1S/C12H25NO6/c1-2-3-4-5-6-7-9-13-10-8-11-16-18-19-17-12(14)15/h13H,2-11H2,1H3,(H,14,15)
InChIKeyPISGQDJQQZGWKA-UHFFFAOYSA-N
XLogP2.82
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

octoxyperoxy hydrogen carbonate
CID 23448449
heptoxyperoxyperoxy hydrogen carbonate
CID 19818711
octadecoxyperoxyperoxyperoxy hydrogen carbonate
CID 162505521
undecylperoxyperoxy hydrogen carbonate
CID 18427254
decylperoxyperoxy hydrogen carbonate
CID 22639367
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-[3-(2-methoxyethoxy)propyl]hexan-1-amine
CID 28880105
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
4-[4-(tetradecylamino)butylamino]butanamide
CID 175024979

Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)propoxyperoxy hydrogen carbonate?
The IUPAC name of 3-(octylamino)propoxyperoxy hydrogen carbonate (CID 168890596) is 3-(octylamino)propoxyperoxy hydrogen carbonate.
What is the SMILES notation for 3-(octylamino)propoxyperoxy hydrogen carbonate?
The canonical SMILES for 3-(octylamino)propoxyperoxy hydrogen carbonate is CCCCCCCCNCCCOOOOC(=O)O.
What is the InChIKey of 3-(octylamino)propoxyperoxy hydrogen carbonate?
The InChIKey is PISGQDJQQZGWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO6/c1-2-3-4-5-6-7-9-13-10-8-11-16-18-19-17-12(14)15/h13H,2-11H2,1H3,(H,14,15).
What are the key properties of 3-(octylamino)propoxyperoxy hydrogen carbonate?
3-(octylamino)propoxyperoxy hydrogen carbonate has a molecular weight of 279.33 g/mol, XLogP of 2.82, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)propoxyperoxy hydrogen carbonate is sourced from PubChem (CID 168890596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).