[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate

C14H27O4P — CID 19862298

IUPAC[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C/C(C)CCC=C(C)C)OCC
InChIInChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3/b12-11+
InChIKeyWDTUFKVPRFLOOB-VAWYXSNFSA-N
MW290.34 g/mol
LogP5.08
Rot. Bonds10

About [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate

[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate (PubChem CID 19862298) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate.

Molecular Properties

Compound Name[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate
PubChem CID19862298
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C/C(C)CCC=C(C)C)OCC
InChIInChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3/b12-11+
InChIKeyWDTUFKVPRFLOOB-VAWYXSNFSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(R)-lavandulyl diphosphate(3-)
CID 25203125
3,7-Dimethyloct-6-enyl phosphate
CID 22742052
(Z)-5-diethoxyphosphoryl-3-methylnon-4-ene
CID 101401800
Diethyl 2-methyl-3-cyclohexenylphosphonate
CID 129813730
Diethyl 4-methylpent-1-enyl phosphate
CID 134945786
[(3S)-3,7-dimethyloct-6-enyl] phosphate
CID 138983511
2,6-Dimethylhept-5-enyl diethyl phosphate
CID 164683674
Lavandulyl diphosphate(3-)
CID 46224562
phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate
CID 5466973
5,5-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 10937483
4,4-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 11079109
diethyl [(1S,2S)-2-methylcyclopent-3-en-1-yl] phosphate
CID 12141530

Frequently Asked Questions

What is the IUPAC name of [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate?
The IUPAC name of [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate (CID 19862298) is [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate.
What is the SMILES notation for [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate?
The canonical SMILES for [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate is CCOP(=O)(O/C=C/C(C)CCC=C(C)C)OCC.
What is the InChIKey of [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate?
The InChIKey is WDTUFKVPRFLOOB-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3/b12-11+.
What are the key properties of [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate?
[(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate has a molecular weight of 290.34 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3,7-dimethylocta-1,6-dienyl] diethyl phosphate is sourced from PubChem (CID 19862298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).