diethyl penta-1,3-dien-3-yl phosphate

C9H17O4P — CID 54527451

IUPACdiethyl penta-1,3-dien-3-yl phosphate
SMILESC=CC(=CC)OP(=O)(OCC)OCC
InChIInChI=1S/C9H17O4P/c1-5-9(6-2)13-14(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3
InChIKeyYUCXJYKNWZASJA-UHFFFAOYSA-N
MW220.20 g/mol
LogP3.27
Rot. Bonds7

About diethyl penta-1,3-dien-3-yl phosphate

diethyl penta-1,3-dien-3-yl phosphate (PubChem CID 54527451) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is diethyl penta-1,3-dien-3-yl phosphate.

Molecular Properties

Compound Namediethyl penta-1,3-dien-3-yl phosphate
PubChem CID54527451
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Namediethyl penta-1,3-dien-3-yl phosphate
SMILESC=CC(=CC)OP(=O)(OCC)OCC
InChIInChI=1S/C9H17O4P/c1-5-9(6-2)13-14(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3
InChIKeyYUCXJYKNWZASJA-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 53.27
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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Related Compounds

diethyl [(3E)-4-methoxybuta-1,3-dien-2-yl] phosphate
CID 11615604
[(E)-but-2-enyl] diethyl phosphate
CID 11052833
Phosphoric acid, diethyl 1-methylene-2-propenyl ester
CID 12063543
[(E)-but-2-enyl] dipropan-2-yl phosphate
CID 124680681
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
diethyl [(3E)-penta-1,3-dien-2-yl] phosphate
CID 13664603
[(1E)-buta-1,3-dienyl] diethyl phosphate
CID 24939105
[(Z)-but-2-enyl] diethyl phosphate
CID 102052934
(3E)-3-diethoxyphosphorylpenta-1,3-diene
CID 134917669
Dipropan-2-yl prop-2-enyl phosphate
CID 23461269
Prop-2-enyl dipropyl phosphate
CID 23470651
tris[(E)-but-2-enyl] phosphate
CID 23506133

Frequently Asked Questions

What is the IUPAC name of diethyl penta-1,3-dien-3-yl phosphate?
The IUPAC name of diethyl penta-1,3-dien-3-yl phosphate (CID 54527451) is diethyl penta-1,3-dien-3-yl phosphate.
What is the SMILES notation for diethyl penta-1,3-dien-3-yl phosphate?
The canonical SMILES for diethyl penta-1,3-dien-3-yl phosphate is C=CC(=CC)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl penta-1,3-dien-3-yl phosphate?
The InChIKey is YUCXJYKNWZASJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-5-9(6-2)13-14(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3.
What are the key properties of diethyl penta-1,3-dien-3-yl phosphate?
diethyl penta-1,3-dien-3-yl phosphate has a molecular weight of 220.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl penta-1,3-dien-3-yl phosphate is sourced from PubChem (CID 54527451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).