2,6-dihydroperoxyoct-4-ene

C8H16O4 — CID 159836227

IUPAC2,6-dihydroperoxyoct-4-ene
SMILESCCC(C=CCC(C)OO)OO
InChIInChI=1S/C8H16O4/c1-3-8(12-10)6-4-5-7(2)11-9/h4,6-10H,3,5H2,1-2H3
InChIKeyYQJZYQUMBDPOCU-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.08
Rot. Bonds6

About 2,6-dihydroperoxyoct-4-ene

2,6-dihydroperoxyoct-4-ene (PubChem CID 159836227) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2,6-dihydroperoxyoct-4-ene.

Molecular Properties

Compound Name2,6-dihydroperoxyoct-4-ene
PubChem CID159836227
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2,6-dihydroperoxyoct-4-ene
SMILESCCC(C=CCC(C)OO)OO
InChIInChI=1S/C8H16O4/c1-3-8(12-10)6-4-5-7(2)11-9/h4,6-10H,3,5H2,1-2H3
InChIKeyYQJZYQUMBDPOCU-UHFFFAOYSA-N
XLogP2.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2,6-dihydroperoxyoct-4-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroperoxy-2-methylhex-2-ene
CID 12949724
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
[(3S)-7-iodohept-4-en-3-yl]oxy-tri(propan-2-yl)silane
CID 90772091
5-hept-4-en-3-yloxyhept-3-ene
CID 173176301
2-hydroperoxy-4-methylhexane
CID 174465795
(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate
CID 122391293
(E)-3-hydroperoxy-5-methyloct-4-ene
CID 15041468
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate
CID 159836230
butan-2-one;2-hydroperoxybutane
CID 162156312
(2Z,4E,8Z)-6-hydroperoxydeca-2,4,8-triene
CID 58855001
[(4E,8E)-deca-4,8-dien-3-yl] 3-methyl-2-oxopentanoate
CID 166792468
(4Z,6E)-8-hydroperoxyundeca-4,6-diene
CID 11286867

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroperoxyoct-4-ene?
The IUPAC name of 2,6-dihydroperoxyoct-4-ene (CID 159836227) is 2,6-dihydroperoxyoct-4-ene.
What is the SMILES notation for 2,6-dihydroperoxyoct-4-ene?
The canonical SMILES for 2,6-dihydroperoxyoct-4-ene is CCC(C=CCC(C)OO)OO.
What is the InChIKey of 2,6-dihydroperoxyoct-4-ene?
The InChIKey is YQJZYQUMBDPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-8(12-10)6-4-5-7(2)11-9/h4,6-10H,3,5H2,1-2H3.
What are the key properties of 2,6-dihydroperoxyoct-4-ene?
2,6-dihydroperoxyoct-4-ene has a molecular weight of 176.21 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroperoxyoct-4-ene is sourced from PubChem (CID 159836227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).