2,3-dihydroperoxy-4-hydroxynonanal

C9H18O6 — CID 90955537

IUPAC2,3-dihydroperoxy-4-hydroxynonanal
SMILESCCCCCC(O)C(OO)C(C=O)OO
InChIInChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(15-13)8(6-10)14-12/h6-9,11-13H,2-5H2,1H3
InChIKeyPHPUZLDPJRFYOI-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.84
Rot. Bonds9

About 2,3-dihydroperoxy-4-hydroxynonanal

2,3-dihydroperoxy-4-hydroxynonanal (PubChem CID 90955537) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,3-dihydroperoxy-4-hydroxynonanal.

Molecular Properties

Compound Name2,3-dihydroperoxy-4-hydroxynonanal
PubChem CID90955537
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name2,3-dihydroperoxy-4-hydroxynonanal
SMILESCCCCCC(O)C(OO)C(C=O)OO
InChIInChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(15-13)8(6-10)14-12/h6-9,11-13H,2-5H2,1H3
InChIKeyPHPUZLDPJRFYOI-UHFFFAOYSA-N
XLogP0.84
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

n-Butyl-DPD
CID 25023205
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
(2S)-1,2-dihydroxyundecane-3,4-dione
CID 45267702
(2S)-1,2-dihydroxynonane-3,4-dione
CID 45267703
Octose
CID 219659
2,3-Dihydroxydodecanoate
CID 134716628
Dibutanoylglycerol
CID 21502771
Decanoylglycerol
CID 21960576
Dipropanoylglycerol
CID 88467035
5,6,7,8-Tetrahydroxy-4-oxooctanal
CID 57345802
3-(1-Hydroxyhexyl)oxirane-2-carbaldehyde
CID 147246
2,3-Dihydroxyoctanoic acid
CID 12465291

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroperoxy-4-hydroxynonanal?
The IUPAC name of 2,3-dihydroperoxy-4-hydroxynonanal (CID 90955537) is 2,3-dihydroperoxy-4-hydroxynonanal.
What is the SMILES notation for 2,3-dihydroperoxy-4-hydroxynonanal?
The canonical SMILES for 2,3-dihydroperoxy-4-hydroxynonanal is CCCCCC(O)C(OO)C(C=O)OO.
What is the InChIKey of 2,3-dihydroperoxy-4-hydroxynonanal?
The InChIKey is PHPUZLDPJRFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(15-13)8(6-10)14-12/h6-9,11-13H,2-5H2,1H3.
What are the key properties of 2,3-dihydroperoxy-4-hydroxynonanal?
2,3-dihydroperoxy-4-hydroxynonanal has a molecular weight of 222.24 g/mol, XLogP of 0.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroperoxy-4-hydroxynonanal is sourced from PubChem (CID 90955537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).