diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate

C10H19O4P — CID 102406850

IUPACdiethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=C/C=C(C)C)OCC
InChIInChI=1S/C10H19O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-9H,5-6H2,1-4H3/b9-7+
InChIKeyKLKFVIFGGXVYFJ-VQHVLOKHSA-N
MW234.23 g/mol
LogP3.66
Rot. Bonds7

About diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate

diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate (PubChem CID 102406850) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate.

Molecular Properties

Compound Namediethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate
PubChem CID102406850
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namediethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=C/C=C(C)C)OCC
InChIInChI=1S/C10H19O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-9H,5-6H2,1-4H3/b9-7+
InChIKeyKLKFVIFGGXVYFJ-VQHVLOKHSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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'}

Analyze diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
[(1E)-buta-1,3-dienyl] diethyl phosphate
CID 24939105
Diethyl 2-methyl-1-propenyl phosphate
CID 129878546
(3E)-3-diethoxyphosphorylpenta-1,3-diene
CID 134917669
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
(1E)-1-diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11333434
Diethyl penta-1,3-dien-3-yl phosphate
CID 54527451
1-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 72805450
3-Diethoxyphosphorylpenta-1,3-diene
CID 86179260
Diethyl hexa-1,3-dienyl phosphate
CID 118627114
Ditert-butyl penta-2,4-dien-2-yl phosphate
CID 123866768

Frequently Asked Questions

What is the IUPAC name of diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate?
The IUPAC name of diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate (CID 102406850) is diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate.
What is the SMILES notation for diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate?
The canonical SMILES for diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate is CCOP(=O)(O/C=C/C=C(C)C)OCC.
What is the InChIKey of diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate?
The InChIKey is KLKFVIFGGXVYFJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H19O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-9H,5-6H2,1-4H3/b9-7+.
What are the key properties of diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate?
diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate has a molecular weight of 234.23 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate is sourced from PubChem (CID 102406850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).