(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene

C18H33O3P — CID 11255925

IUPAC(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene
SMILESC=CCCC/C(CCCC)=C(\CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h6,8H,1,3,7,9-16H2,2,4-5H3/b18-17+
InChIKeyDMSLSSYNBLJEGT-ISLYRVAYSA-N
MW328.43 g/mol
LogP6.63
Rot. Bonds14

About (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene

(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene (PubChem CID 11255925) has the molecular formula C18H33O3P and a molecular weight of 328.43 g/mol. Its IUPAC name is (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene.

Molecular Properties

Compound Name(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene
PubChem CID11255925
Molecular FormulaC18H33O3P
Molecular Weight328.43 g/mol
Exact Mass328.22
IUPAC Name(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene
SMILESC=CCCC/C(CCCC)=C(\CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h6,8H,1,3,7,9-16H2,2,4-5H3/b18-17+
InChIKeyDMSLSSYNBLJEGT-ISLYRVAYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate
CID 127049366
[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049368
[(2E,6E)-3,7-dimethylpentadeca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049369
[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049707
[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate
CID 127049708
[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate
CID 127052158
[(2E)-3,15-dimethylhexadeca-2,14-dienyl] phosphono hydrogen phosphate
CID 127052202
Methyl alpha-linolenyl fluorophosphonate
CID 71684458
Methyl alpha-Linolenyl Fluorophosphonate (MLnFP)
CID 95065672
(Z)-1-[ethoxy(fluoro)phosphoryl]octadec-8-ene
CID 44589212
Methyl 9-octadecenyl phosphite
CID 57357331
(E)-1-diethoxyphosphoryl-5-fluoropentadec-2-ene
CID 154714406

Frequently Asked Questions

What is the IUPAC name of (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene?
The IUPAC name of (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene (CID 11255925) is (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene.
What is the SMILES notation for (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene?
The canonical SMILES for (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene is C=CCCC/C(CCCC)=C(\CC=C)P(=O)(OCC)OCC.
What is the InChIKey of (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene?
The InChIKey is DMSLSSYNBLJEGT-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H33O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h6,8H,1,3,7,9-16H2,2,4-5H3/b18-17+.
What are the key properties of (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene?
(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene has a molecular weight of 328.43 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene is sourced from PubChem (CID 11255925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).