ditert-butyl [(E)-dodec-9-enyl] phosphate

C20H41O4P — CID 11176347

IUPACditert-butyl [(E)-dodec-9-enyl] phosphate
SMILESCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H41O4P/c1-8-9-10-11-12-13-14-15-16-17-18-22-25(21,23-19(2,3)4)24-20(5,6)7/h9-10H,8,11-18H2,1-7H3/b10-9+
InChIKeyVMLLNHPTABIUFC-MDZDMXLPSA-N
MW376.52 g/mol
LogP7.44
Rot. Bonds13

About ditert-butyl [(E)-dodec-9-enyl] phosphate

ditert-butyl [(E)-dodec-9-enyl] phosphate (PubChem CID 11176347) has the molecular formula C20H41O4P and a molecular weight of 376.52 g/mol. Its IUPAC name is ditert-butyl [(E)-dodec-9-enyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [(E)-dodec-9-enyl] phosphate
PubChem CID11176347
Molecular FormulaC20H41O4P
Molecular Weight376.52 g/mol
Exact Mass376.27
IUPAC Nameditert-butyl [(E)-dodec-9-enyl] phosphate
SMILESCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H41O4P/c1-8-9-10-11-12-13-14-15-16-17-18-22-25(21,23-19(2,3)4)24-20(5,6)7/h9-10H,8,11-18H2,1-7H3/b10-9+
InChIKeyVMLLNHPTABIUFC-MDZDMXLPSA-N
XLogP7.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(E)-dodec-9-enyl] phosphate?
The IUPAC name of ditert-butyl [(E)-dodec-9-enyl] phosphate (CID 11176347) is ditert-butyl [(E)-dodec-9-enyl] phosphate.
What is the SMILES notation for ditert-butyl [(E)-dodec-9-enyl] phosphate?
The canonical SMILES for ditert-butyl [(E)-dodec-9-enyl] phosphate is CC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl [(E)-dodec-9-enyl] phosphate?
The InChIKey is VMLLNHPTABIUFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H41O4P/c1-8-9-10-11-12-13-14-15-16-17-18-22-25(21,23-19(2,3)4)24-20(5,6)7/h9-10H,8,11-18H2,1-7H3/b10-9+.
What are the key properties of ditert-butyl [(E)-dodec-9-enyl] phosphate?
ditert-butyl [(E)-dodec-9-enyl] phosphate has a molecular weight of 376.52 g/mol, XLogP of 7.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(E)-dodec-9-enyl] phosphate is sourced from PubChem (CID 11176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).