diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate

C11H21O4P — CID 12063547

IUPACdiethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-6-13-16(12,14-7-2)15-11(5)9-8-10(3)4/h8-10H,5-7H2,1-4H3/b9-8+
InChIKeyHLXLDXCVYUSIIG-CMDGGOBGSA-N
MW248.26 g/mol
LogP3.91
Rot. Bonds8

About diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate

diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate (PubChem CID 12063547) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
PubChem CID12063547
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Namediethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-6-13-16(12,14-7-2)15-11(5)9-8-10(3)4/h8-10H,5-7H2,1-4H3/b9-8+
InChIKeyHLXLDXCVYUSIIG-CMDGGOBGSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.91
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 [(3E)-5-methylhexa-1,3-dien-2-yl] 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

(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
CID 100960913
1-diethoxyphosphoryl-3-methylbut-1-ene
CID 71407469
diethyl 1-(2-methylprop-2-enoxy)ethenyl phosphate
CID 134893930
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
CID 54308055
carbonic acid;prop-1-ene;triethyl phosphate
CID 174925075
2-methylpropanamide;triethyl phosphate
CID 155316510
(E)-4-[ethoxy(prop-1-en-2-yl)phosphoryl]pent-2-ene
CID 138751198
[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
[(E)-2-diethoxyphosphoryloxyprop-1-enyl] acetate
CID 23269188
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349

Frequently Asked Questions

What is the IUPAC name of diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate?
The IUPAC name of diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate (CID 12063547) is diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate.
What is the SMILES notation for diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate?
The canonical SMILES for diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate is C=C(/C=C/C(C)C)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate?
The InChIKey is HLXLDXCVYUSIIG-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H21O4P/c1-6-13-16(12,14-7-2)15-11(5)9-8-10(3)4/h8-10H,5-7H2,1-4H3/b9-8+.
What are the key properties of diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate?
diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate has a molecular weight of 248.26 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate is sourced from PubChem (CID 12063547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).