(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate

C18H30O5 — CID 144773973

IUPAC(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate
SMILESCCCCOC(CCC=CCCC=CCCC=O)OOC(C)=O
InChIInChI=1S/C18H30O5/c1-3-4-16-21-18(23-22-17(2)20)14-12-10-8-6-5-7-9-11-13-15-19/h7-10,15,18H,3-6,11-14,16H2,1-2H3
InChIKeyMMUAYEPDTIEZQU-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.28
Rot. Bonds15

About (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate

(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate (PubChem CID 144773973) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate.

Molecular Properties

Compound Name(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate
PubChem CID144773973
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate
SMILESCCCCOC(CCC=CCCC=CCCC=O)OOC(C)=O
InChIInChI=1S/C18H30O5/c1-3-4-16-21-18(23-22-17(2)20)14-12-10-8-6-5-7-9-11-13-15-19/h7-10,15,18H,3-6,11-14,16H2,1-2H3
InChIKeyMMUAYEPDTIEZQU-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.28
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 (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate?
The IUPAC name of (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate (CID 144773973) is (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate.
What is the SMILES notation for (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate?
The canonical SMILES for (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate is CCCCOC(CCC=CCCC=CCCC=O)OOC(C)=O.
What is the InChIKey of (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate?
The InChIKey is MMUAYEPDTIEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-4-16-21-18(23-22-17(2)20)14-12-10-8-6-5-7-9-11-13-15-19/h7-10,15,18H,3-6,11-14,16H2,1-2H3.
What are the key properties of (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate?
(1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate has a molecular weight of 326.43 g/mol, XLogP of 4.28, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-12-oxododeca-4,8-dienyl) ethaneperoxoate is sourced from PubChem (CID 144773973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).