diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate

C9H17O5P — CID 11615604

IUPACdiethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/OC)OP(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-5-12-15(10,13-6-2)14-9(3)7-8-11-4/h7-8H,3,5-6H2,1-2,4H3/b8-7+
InChIKeyBGGWVVBVOSWWBI-BQYQJAHWSA-N
MW236.20 g/mol
LogP2.86
Rot. Bonds8

About diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate

diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate (PubChem CID 11615604) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate
PubChem CID11615604
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Namediethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/OC)OP(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-5-12-15(10,13-6-2)14-9(3)7-8-11-4/h7-8H,3,5-6H2,1-2,4H3/b8-7+
InChIKeyBGGWVVBVOSWWBI-BQYQJAHWSA-N
XLogP2.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate?
The IUPAC name of diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate (CID 11615604) is diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate.
What is the SMILES notation for diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate?
The canonical SMILES for diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate is C=C(/C=C/OC)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate?
The InChIKey is BGGWVVBVOSWWBI-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17O5P/c1-5-12-15(10,13-6-2)14-9(3)7-8-11-4/h7-8H,3,5-6H2,1-2,4H3/b8-7+.
What are the key properties of diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate?
diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate has a molecular weight of 236.20 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate is sourced from PubChem (CID 11615604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).