6-hydroperoxyhex-1-en-3-amine

C6H13NO2 — CID 20682510

IUPAC6-hydroperoxyhex-1-en-3-amine
SMILESC=CC(N)CCCOO
InChIInChI=1S/C6H13NO2/c1-2-6(7)4-3-5-9-8/h2,6,8H,1,3-5,7H2
InChIKeyPNVDDMMXKSBBKR-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.77
Rot. Bonds5

About 6-hydroperoxyhex-1-en-3-amine

6-hydroperoxyhex-1-en-3-amine (PubChem CID 20682510) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 6-hydroperoxyhex-1-en-3-amine.

Molecular Properties

Compound Name6-hydroperoxyhex-1-en-3-amine
PubChem CID20682510
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name6-hydroperoxyhex-1-en-3-amine
SMILESC=CC(N)CCCOO
InChIInChI=1S/C6H13NO2/c1-2-6(7)4-3-5-9-8/h2,6,8H,1,3-5,7H2
InChIKeyPNVDDMMXKSBBKR-UHFFFAOYSA-N
XLogP0.77
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxyhex-1-en-3-amine?
The IUPAC name of 6-hydroperoxyhex-1-en-3-amine (CID 20682510) is 6-hydroperoxyhex-1-en-3-amine.
What is the SMILES notation for 6-hydroperoxyhex-1-en-3-amine?
The canonical SMILES for 6-hydroperoxyhex-1-en-3-amine is C=CC(N)CCCOO.
What is the InChIKey of 6-hydroperoxyhex-1-en-3-amine?
The InChIKey is PNVDDMMXKSBBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-2-6(7)4-3-5-9-8/h2,6,8H,1,3-5,7H2.
What are the key properties of 6-hydroperoxyhex-1-en-3-amine?
6-hydroperoxyhex-1-en-3-amine has a molecular weight of 131.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxyhex-1-en-3-amine is sourced from PubChem (CID 20682510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).