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

C11H21O4P — CID 135056884

IUPACdiethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=C/C=C(\C)CC)OCC
InChIInChI=1S/C11H21O4P/c1-5-11(4)9-8-10-15-16(12,13-6-2)14-7-3/h8-10H,5-7H2,1-4H3/b10-8+,11-9+
InChIKeyUQKXDEBXSMVCJU-GFULKKFKSA-N
MW248.26 g/mol
LogP4.05
Rot. Bonds8

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

diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate (PubChem CID 135056884) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate.

Molecular Properties

Compound Namediethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
PubChem CID135056884
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Namediethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
SMILESCCOP(=O)(O/C=C/C=C(\C)CC)OCC
InChIInChI=1S/C11H21O4P/c1-5-11(4)9-8-10-15-16(12,13-6-2)14-7-3/h8-10H,5-7H2,1-4H3/b10-8+,11-9+
InChIKeyUQKXDEBXSMVCJU-GFULKKFKSA-N
XLogP4.05
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 ≤ 54.05
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

(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenyl trihydrogen diphosphate
CID 10249049
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
Di-ethyl cyclohexadienyl phosphate
CID 102409695
4,5-Dihydrofarnesyl diphosphate
CID 129320387
(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
CID 134917811
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
[(3E)-hexa-3,5-dienyl] methyl phosphate
CID 20726644
Diethyl 5-methylidenehept-3-en-4-yl phosphate
CID 53684506
Dimethyl 2-methylbuta-1,3-dienyl phosphate
CID 53841915
Dimethyl 5-methylidenehept-3-en-4-yl phosphate
CID 53903954

Frequently Asked Questions

What is the IUPAC name of diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate?
The IUPAC name of diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate (CID 135056884) is diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate.
What is the SMILES notation for diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate?
The canonical SMILES for diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate is CCOP(=O)(O/C=C/C=C(\C)CC)OCC.
What is the InChIKey of diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate?
The InChIKey is UQKXDEBXSMVCJU-GFULKKFKSA-N. The full InChI is InChI=1S/C11H21O4P/c1-5-11(4)9-8-10-15-16(12,13-6-2)14-7-3/h8-10H,5-7H2,1-4H3/b10-8+,11-9+.
What are the key properties of diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate?
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate has a molecular weight of 248.26 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate is sourced from PubChem (CID 135056884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).