4-methylperoxyoct-1-ene

C9H18O2 — CID 10607036

IUPAC4-methylperoxyoct-1-ene
SMILESC=CCC(CCCC)OOC
InChIInChI=1S/C9H18O2/c1-4-6-8-9(7-5-2)11-10-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyGRVLGCCIDLFFJZ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.70
Rot. Bonds7

About 4-methylperoxyoct-1-ene

4-methylperoxyoct-1-ene (PubChem CID 10607036) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-methylperoxyoct-1-ene.

Molecular Properties

Compound Name4-methylperoxyoct-1-ene
PubChem CID10607036
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-methylperoxyoct-1-ene
SMILESC=CCC(CCCC)OOC
InChIInChI=1S/C9H18O2/c1-4-6-8-9(7-5-2)11-10-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyGRVLGCCIDLFFJZ-UHFFFAOYSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-methylperoxyoct-1-ene?
The IUPAC name of 4-methylperoxyoct-1-ene (CID 10607036) is 4-methylperoxyoct-1-ene.
What is the SMILES notation for 4-methylperoxyoct-1-ene?
The canonical SMILES for 4-methylperoxyoct-1-ene is C=CCC(CCCC)OOC.
What is the InChIKey of 4-methylperoxyoct-1-ene?
The InChIKey is GRVLGCCIDLFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-8-9(7-5-2)11-10-3/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 4-methylperoxyoct-1-ene?
4-methylperoxyoct-1-ene has a molecular weight of 158.24 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxyoct-1-ene is sourced from PubChem (CID 10607036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).