12-butoxy-12-hydroperoxydodeca-4,8-dienal

C16H28O4 — CID 123615073

IUPAC12-butoxy-12-hydroperoxydodeca-4,8-dienal
SMILESCCCCOC(CCC=CCCC=CCCC=O)OO
InChIInChI=1S/C16H28O4/c1-2-3-15-19-16(20-18)13-11-9-7-5-4-6-8-10-12-14-17/h6-9,14,16,18H,2-5,10-13,15H2,1H3
InChIKeyAULGXPFEZAUVMS-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.27
Rot. Bonds14

About 12-butoxy-12-hydroperoxydodeca-4,8-dienal

12-butoxy-12-hydroperoxydodeca-4,8-dienal (PubChem CID 123615073) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 12-butoxy-12-hydroperoxydodeca-4,8-dienal.

Molecular Properties

Compound Name12-butoxy-12-hydroperoxydodeca-4,8-dienal
PubChem CID123615073
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name12-butoxy-12-hydroperoxydodeca-4,8-dienal
SMILESCCCCOC(CCC=CCCC=CCCC=O)OO
InChIInChI=1S/C16H28O4/c1-2-3-15-19-16(20-18)13-11-9-7-5-4-6-8-10-12-14-17/h6-9,14,16,18H,2-5,10-13,15H2,1H3
InChIKeyAULGXPFEZAUVMS-UHFFFAOYSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-butoxy-12-hydroperoxydodeca-4,8-dienal?
The IUPAC name of 12-butoxy-12-hydroperoxydodeca-4,8-dienal (CID 123615073) is 12-butoxy-12-hydroperoxydodeca-4,8-dienal.
What is the SMILES notation for 12-butoxy-12-hydroperoxydodeca-4,8-dienal?
The canonical SMILES for 12-butoxy-12-hydroperoxydodeca-4,8-dienal is CCCCOC(CCC=CCCC=CCCC=O)OO.
What is the InChIKey of 12-butoxy-12-hydroperoxydodeca-4,8-dienal?
The InChIKey is AULGXPFEZAUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-15-19-16(20-18)13-11-9-7-5-4-6-8-10-12-14-17/h6-9,14,16,18H,2-5,10-13,15H2,1H3.
What are the key properties of 12-butoxy-12-hydroperoxydodeca-4,8-dienal?
12-butoxy-12-hydroperoxydodeca-4,8-dienal has a molecular weight of 284.40 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butoxy-12-hydroperoxydodeca-4,8-dienal is sourced from PubChem (CID 123615073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).