(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate

C17H28O5 — CID 144844944

IUPAC(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate
SMILESCCCOC(CCC=CCCC=CCCC=O)OOC(C)=O
InChIInChI=1S/C17H28O5/c1-3-15-20-17(22-21-16(2)19)13-11-9-7-5-4-6-8-10-12-14-18/h6-9,14,17H,3-5,10-13,15H2,1-2H3
InChIKeySLCLLFJYJIEPFK-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.89
Rot. Bonds14

About (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate

(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate (PubChem CID 144844944) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate.

Molecular Properties

Compound Name(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate
PubChem CID144844944
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate
SMILESCCCOC(CCC=CCCC=CCCC=O)OOC(C)=O
InChIInChI=1S/C17H28O5/c1-3-15-20-17(22-21-16(2)19)13-11-9-7-5-4-6-8-10-12-14-18/h6-9,14,17H,3-5,10-13,15H2,1-2H3
InChIKeySLCLLFJYJIEPFK-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate?
The IUPAC name of (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate (CID 144844944) is (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate.
What is the SMILES notation for (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate?
The canonical SMILES for (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate is CCCOC(CCC=CCCC=CCCC=O)OOC(C)=O.
What is the InChIKey of (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate?
The InChIKey is SLCLLFJYJIEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-15-20-17(22-21-16(2)19)13-11-9-7-5-4-6-8-10-12-14-18/h6-9,14,17H,3-5,10-13,15H2,1-2H3.
What are the key properties of (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate?
(12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate has a molecular weight of 312.41 g/mol, XLogP of 3.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-1-propoxydodeca-4,8-dienyl) ethaneperoxoate is sourced from PubChem (CID 144844944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).