6-hydroperoxyhex-1-ene

C6H12O2 — CID 86076946

IUPAC6-hydroperoxyhex-1-ene
SMILESC=CCCCCOO
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6-8-7/h2,7H,1,3-6H2
InChIKeyBWSKUNFPLRTKSL-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.83
Rot. Bonds5

About 6-hydroperoxyhex-1-ene

6-hydroperoxyhex-1-ene (PubChem CID 86076946) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 6-hydroperoxyhex-1-ene.

Molecular Properties

Compound Name6-hydroperoxyhex-1-ene
PubChem CID86076946
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name6-hydroperoxyhex-1-ene
SMILESC=CCCCCOO
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6-8-7/h2,7H,1,3-6H2
InChIKeyBWSKUNFPLRTKSL-UHFFFAOYSA-N
XLogP1.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ene?
The IUPAC name of 6-hydroperoxyhex-1-ene (CID 86076946) is 6-hydroperoxyhex-1-ene.
What is the SMILES notation for 6-hydroperoxyhex-1-ene?
The canonical SMILES for 6-hydroperoxyhex-1-ene is C=CCCCCOO.
What is the InChIKey of 6-hydroperoxyhex-1-ene?
The InChIKey is BWSKUNFPLRTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-3-4-5-6-8-7/h2,7H,1,3-6H2.
What are the key properties of 6-hydroperoxyhex-1-ene?
6-hydroperoxyhex-1-ene has a molecular weight of 116.16 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxyhex-1-ene is sourced from PubChem (CID 86076946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).