6-methylperoxyhex-1-ene

C7H14O2 — CID 20650120

IUPAC6-methylperoxyhex-1-ene
SMILESC=CCCCCOOC
InChIInChI=1S/C7H14O2/c1-3-4-5-6-7-9-8-2/h3H,1,4-7H2,2H3
InChIKeyKSINEXXYXNGALB-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.92
Rot. Bonds6

About 6-methylperoxyhex-1-ene

6-methylperoxyhex-1-ene (PubChem CID 20650120) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 6-methylperoxyhex-1-ene.

Molecular Properties

Compound Name6-methylperoxyhex-1-ene
PubChem CID20650120
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name6-methylperoxyhex-1-ene
SMILESC=CCCCCOOC
InChIInChI=1S/C7H14O2/c1-3-4-5-6-7-9-8-2/h3H,1,4-7H2,2H3
InChIKeyKSINEXXYXNGALB-UHFFFAOYSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
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-methylperoxyhex-1-ene?
The IUPAC name of 6-methylperoxyhex-1-ene (CID 20650120) is 6-methylperoxyhex-1-ene.
What is the SMILES notation for 6-methylperoxyhex-1-ene?
The canonical SMILES for 6-methylperoxyhex-1-ene is C=CCCCCOOC.
What is the InChIKey of 6-methylperoxyhex-1-ene?
The InChIKey is KSINEXXYXNGALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-6-7-9-8-2/h3H,1,4-7H2,2H3.
What are the key properties of 6-methylperoxyhex-1-ene?
6-methylperoxyhex-1-ene has a molecular weight of 130.19 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylperoxyhex-1-ene is sourced from PubChem (CID 20650120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).