5-hydroperoxypentanal

C5H10O3 — CID 90329731

IUPAC5-hydroperoxypentanal
SMILESO=CCCCCOO
InChIInChI=1S/C5H10O3/c6-4-2-1-3-5-8-7/h4,7H,1-3,5H2
InChIKeyCTZAXNMAMSERLK-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.85
Rot. Bonds5

About 5-hydroperoxypentanal

5-hydroperoxypentanal (PubChem CID 90329731) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 5-hydroperoxypentanal.

Molecular Properties

Compound Name5-hydroperoxypentanal
PubChem CID90329731
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name5-hydroperoxypentanal
SMILESO=CCCCCOO
InChIInChI=1S/C5H10O3/c6-4-2-1-3-5-8-7/h4,7H,1-3,5H2
InChIKeyCTZAXNMAMSERLK-UHFFFAOYSA-N
XLogP0.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxypentanal?
The IUPAC name of 5-hydroperoxypentanal (CID 90329731) is 5-hydroperoxypentanal.
What is the SMILES notation for 5-hydroperoxypentanal?
The canonical SMILES for 5-hydroperoxypentanal is O=CCCCCOO.
What is the InChIKey of 5-hydroperoxypentanal?
The InChIKey is CTZAXNMAMSERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c6-4-2-1-3-5-8-7/h4,7H,1-3,5H2.
What are the key properties of 5-hydroperoxypentanal?
5-hydroperoxypentanal has a molecular weight of 118.13 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxypentanal is sourced from PubChem (CID 90329731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).