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

C16H27O5P — CID 11738996

IUPACethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(C)=C/C(C)=C/CP(=O)(OCC)OCC
InChIInChI=1S/C16H27O5P/c1-6-19-16(17)10-9-14(4)13-15(5)11-12-22(18,20-7-2)21-8-3/h9-11,13H,6-8,12H2,1-5H3/b10-9+,14-13+,15-11+
InChIKeyTTXQMYNDCSXELD-TUSORPLXSA-N
MW330.36 g/mol
LogP4.26
Rot. Bonds10

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

ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate (PubChem CID 11738996) has the molecular formula C16H27O5P and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
PubChem CID11738996
Molecular FormulaC16H27O5P
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Nameethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(C)=C/C(C)=C/CP(=O)(OCC)OCC
InChIInChI=1S/C16H27O5P/c1-6-19-16(17)10-9-14(4)13-15(5)11-12-22(18,20-7-2)21-8-3/h9-11,13H,6-8,12H2,1-5H3/b10-9+,14-13+,15-11+
InChIKeyTTXQMYNDCSXELD-TUSORPLXSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.26
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 ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate (CID 11738996) is ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate is CCOC(=O)/C=C/C(C)=C/C(C)=C/CP(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
The InChIKey is TTXQMYNDCSXELD-TUSORPLXSA-N. The full InChI is InChI=1S/C16H27O5P/c1-6-19-16(17)10-9-14(4)13-15(5)11-12-22(18,20-7-2)21-8-3/h9-11,13H,6-8,12H2,1-5H3/b10-9+,14-13+,15-11+.
What are the key properties of ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate has a molecular weight of 330.36 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 11738996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).