12-hydroperoxy-12-propoxydodeca-4,8-dienal

C15H26O4 — CID 154468064

IUPAC12-hydroperoxy-12-propoxydodeca-4,8-dienal
SMILESCCCOC(CCC=CCCC=CCCC=O)OO
InChIInChI=1S/C15H26O4/c1-2-14-18-15(19-17)12-10-8-6-4-3-5-7-9-11-13-16/h5-8,13,15,17H,2-4,9-12,14H2,1H3
InChIKeyFCWYJCMSJJQUFO-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.88
Rot. Bonds13

About 12-hydroperoxy-12-propoxydodeca-4,8-dienal

12-hydroperoxy-12-propoxydodeca-4,8-dienal (PubChem CID 154468064) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 12-hydroperoxy-12-propoxydodeca-4,8-dienal.

Molecular Properties

Compound Name12-hydroperoxy-12-propoxydodeca-4,8-dienal
PubChem CID154468064
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name12-hydroperoxy-12-propoxydodeca-4,8-dienal
SMILESCCCOC(CCC=CCCC=CCCC=O)OO
InChIInChI=1S/C15H26O4/c1-2-14-18-15(19-17)12-10-8-6-4-3-5-7-9-11-13-16/h5-8,13,15,17H,2-4,9-12,14H2,1H3
InChIKeyFCWYJCMSJJQUFO-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.88
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-hydroperoxy-12-propoxydodeca-4,8-dienal?
The IUPAC name of 12-hydroperoxy-12-propoxydodeca-4,8-dienal (CID 154468064) is 12-hydroperoxy-12-propoxydodeca-4,8-dienal.
What is the SMILES notation for 12-hydroperoxy-12-propoxydodeca-4,8-dienal?
The canonical SMILES for 12-hydroperoxy-12-propoxydodeca-4,8-dienal is CCCOC(CCC=CCCC=CCCC=O)OO.
What is the InChIKey of 12-hydroperoxy-12-propoxydodeca-4,8-dienal?
The InChIKey is FCWYJCMSJJQUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-2-14-18-15(19-17)12-10-8-6-4-3-5-7-9-11-13-16/h5-8,13,15,17H,2-4,9-12,14H2,1H3.
What are the key properties of 12-hydroperoxy-12-propoxydodeca-4,8-dienal?
12-hydroperoxy-12-propoxydodeca-4,8-dienal has a molecular weight of 270.37 g/mol, XLogP of 3.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroperoxy-12-propoxydodeca-4,8-dienal is sourced from PubChem (CID 154468064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).