methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate

C15H25O5P — CID 11438469

IUPACmethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
SMILESCCOP(=O)(C/C=C(C)/C=C(C)/C=C/C(=O)OC)OCC
InChIInChI=1S/C15H25O5P/c1-6-19-21(17,20-7-2)11-10-14(4)12-13(3)8-9-15(16)18-5/h8-10,12H,6-7,11H2,1-5H3/b9-8+,13-12+,14-10+
InChIKeyFIKXVEUSHXQNGE-FANUIOHJSA-N
MW316.33 g/mol
LogP3.87
Rot. Bonds9

About methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate

methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate (PubChem CID 11438469) has the molecular formula C15H25O5P and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
PubChem CID11438469
Molecular FormulaC15H25O5P
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC Namemethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
SMILESCCOP(=O)(C/C=C(C)/C=C(C)/C=C/C(=O)OC)OCC
InChIInChI=1S/C15H25O5P/c1-6-19-21(17,20-7-2)11-10-14(4)12-13(3)8-9-15(16)18-5/h8-10,12H,6-7,11H2,1-5H3/b9-8+,13-12+,14-10+
InChIKeyFIKXVEUSHXQNGE-FANUIOHJSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate (CID 11438469) is methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate is CCOP(=O)(C/C=C(C)/C=C(C)/C=C/C(=O)OC)OCC.
What is the InChIKey of methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The InChIKey is FIKXVEUSHXQNGE-FANUIOHJSA-N. The full InChI is InChI=1S/C15H25O5P/c1-6-19-21(17,20-7-2)11-10-14(4)12-13(3)8-9-15(16)18-5/h8-10,12H,6-7,11H2,1-5H3/b9-8+,13-12+,14-10+.
What are the key properties of methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate has a molecular weight of 316.33 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 11438469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).