(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane

C28H54O3 — CID 22116819

IUPAC(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane
SMILESCCCCCC/C=C/C=C/C=C/OCCCC.CCCCOC(CCC)OCCCC
InChIInChI=1S/C16H28O.C12H26O2/c1-3-5-7-8-9-10-11-12-13-14-16-17-15-6-4-2;1-4-7-10-13-12(9-6-3)14-11-8-5-2/h10-14,16H,3-9,15H2,1-2H3;12H,4-11H2,1-3H3/b11-10+,13-12+,16-14+;
InChIKeyDMELEOJHAOWOLC-AFJWGULKSA-N
MW438.74 g/mol
LogP9.15
Rot. Bonds21

About (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane

(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane (PubChem CID 22116819) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane.

Molecular Properties

Compound Name(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane
PubChem CID22116819
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane
SMILESCCCCCC/C=C/C=C/C=C/OCCCC.CCCCOC(CCC)OCCCC
InChIInChI=1S/C16H28O.C12H26O2/c1-3-5-7-8-9-10-11-12-13-14-16-17-15-6-4-2;1-4-7-10-13-12(9-6-3)14-11-8-5-2/h10-14,16H,3-9,15H2,1-2H3;12H,4-11H2,1-3H3/b11-10+,13-12+,16-14+;
InChIKeyDMELEOJHAOWOLC-AFJWGULKSA-N
XLogP9.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane?
The IUPAC name of (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane (CID 22116819) is (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane.
What is the SMILES notation for (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane?
The canonical SMILES for (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane is CCCCCC/C=C/C=C/C=C/OCCCC.CCCCOC(CCC)OCCCC.
What is the InChIKey of (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane?
The InChIKey is DMELEOJHAOWOLC-AFJWGULKSA-N. The full InChI is InChI=1S/C16H28O.C12H26O2/c1-3-5-7-8-9-10-11-12-13-14-16-17-15-6-4-2;1-4-7-10-13-12(9-6-3)14-11-8-5-2/h10-14,16H,3-9,15H2,1-2H3;12H,4-11H2,1-3H3/b11-10+,13-12+,16-14+;.
What are the key properties of (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane?
(1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane has a molecular weight of 438.74 g/mol, XLogP of 9.15, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-1-butoxydodeca-1,3,5-triene;1,1-dibutoxybutane is sourced from PubChem (CID 22116819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).