diethyl hexa-1,3-dienyl phosphate

C10H19O4P — CID 118627114

IUPACdiethyl hexa-1,3-dienyl phosphate
SMILESCCC=CC=COP(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-4-7-8-9-10-14-15(11,12-5-2)13-6-3/h7-10H,4-6H2,1-3H3
InChIKeyTUKWYTVHOYMJPV-UHFFFAOYSA-N
MW234.23 g/mol
LogP3.66
Rot. Bonds8

About diethyl hexa-1,3-dienyl phosphate

diethyl hexa-1,3-dienyl phosphate (PubChem CID 118627114) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is diethyl hexa-1,3-dienyl phosphate.

Molecular Properties

Compound Namediethyl hexa-1,3-dienyl phosphate
PubChem CID118627114
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namediethyl hexa-1,3-dienyl phosphate
SMILESCCC=CC=COP(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-4-7-8-9-10-14-15(11,12-5-2)13-6-3/h7-10H,4-6H2,1-3H3
InChIKeyTUKWYTVHOYMJPV-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 diethyl hexa-1,3-dienyl phosphate?
The IUPAC name of diethyl hexa-1,3-dienyl phosphate (CID 118627114) is diethyl hexa-1,3-dienyl phosphate.
What is the SMILES notation for diethyl hexa-1,3-dienyl phosphate?
The canonical SMILES for diethyl hexa-1,3-dienyl phosphate is CCC=CC=COP(=O)(OCC)OCC.
What is the InChIKey of diethyl hexa-1,3-dienyl phosphate?
The InChIKey is TUKWYTVHOYMJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4P/c1-4-7-8-9-10-14-15(11,12-5-2)13-6-3/h7-10H,4-6H2,1-3H3.
What are the key properties of diethyl hexa-1,3-dienyl phosphate?
diethyl hexa-1,3-dienyl phosphate has a molecular weight of 234.23 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hexa-1,3-dienyl phosphate is sourced from PubChem (CID 118627114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).