diethyl 5-ethylnona-3,5-dien-4-yl phosphate

C15H29O4P — CID 54026515

IUPACdiethyl 5-ethylnona-3,5-dien-4-yl phosphate
SMILESCCC=C(OP(=O)(OCC)OCC)C(=CCCC)CC
InChIInChI=1S/C15H29O4P/c1-6-11-13-14(8-3)15(12-7-2)19-20(16,17-9-4)18-10-5/h12-13H,6-11H2,1-5H3
InChIKeyLCOIJGHBABJAQF-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.61
Rot. Bonds11

About diethyl 5-ethylnona-3,5-dien-4-yl phosphate

diethyl 5-ethylnona-3,5-dien-4-yl phosphate (PubChem CID 54026515) has the molecular formula C15H29O4P and a molecular weight of 304.37 g/mol. Its IUPAC name is diethyl 5-ethylnona-3,5-dien-4-yl phosphate.

Molecular Properties

Compound Namediethyl 5-ethylnona-3,5-dien-4-yl phosphate
PubChem CID54026515
Molecular FormulaC15H29O4P
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Namediethyl 5-ethylnona-3,5-dien-4-yl phosphate
SMILESCCC=C(OP(=O)(OCC)OCC)C(=CCCC)CC
InChIInChI=1S/C15H29O4P/c1-6-11-13-14(8-3)15(12-7-2)19-20(16,17-9-4)18-10-5/h12-13H,6-11H2,1-5H3
InChIKeyLCOIJGHBABJAQF-UHFFFAOYSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.61
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,6E)-Farnesyl phosphate
CID 46926298
Geranyl monophosphate
CID 52940120
(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenyl trihydrogen diphosphate
CID 10249049
[(2E)-3,7-dimethylocta-2,6-dienyl] diethyl phosphate
CID 11066197
3,7-Dimethylocta-2,6-dien-1-YL diethyl phosphate
CID 71400420
bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 10381975
Neryl diethyl phosphate
CID 10424312
Di-ethyl cyclohexadienyl phosphate
CID 102409695
4,5-Dihydrofarnesyl diphosphate
CID 129320387
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
[(2Z)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 138982328
[(2E)-3,7-dimethylocta-2,6-dienyl] dimethyl phosphate
CID 12949387

Frequently Asked Questions

What is the IUPAC name of diethyl 5-ethylnona-3,5-dien-4-yl phosphate?
The IUPAC name of diethyl 5-ethylnona-3,5-dien-4-yl phosphate (CID 54026515) is diethyl 5-ethylnona-3,5-dien-4-yl phosphate.
What is the SMILES notation for diethyl 5-ethylnona-3,5-dien-4-yl phosphate?
The canonical SMILES for diethyl 5-ethylnona-3,5-dien-4-yl phosphate is CCC=C(OP(=O)(OCC)OCC)C(=CCCC)CC.
What is the InChIKey of diethyl 5-ethylnona-3,5-dien-4-yl phosphate?
The InChIKey is LCOIJGHBABJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O4P/c1-6-11-13-14(8-3)15(12-7-2)19-20(16,17-9-4)18-10-5/h12-13H,6-11H2,1-5H3.
What are the key properties of diethyl 5-ethylnona-3,5-dien-4-yl phosphate?
diethyl 5-ethylnona-3,5-dien-4-yl phosphate has a molecular weight of 304.37 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-ethylnona-3,5-dien-4-yl phosphate is sourced from PubChem (CID 54026515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).