4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate

C19H30BrF3O4 — CID 91726773

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C19H30BrF3O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17(24)12-13-18(25)27-16(15-20)19(21,22)23/h10-11,16H,2-9,12-15H2,1H3/b11-10+
InChIKeyGFDZYWQBXZVADT-ZHACJKMWSA-N
MW459.34 g/mol
LogP5.88
Rot. Bonds15

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate (PubChem CID 91726773) has the molecular formula C19H30BrF3O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate
PubChem CID91726773
Molecular FormulaC19H30BrF3O4
Molecular Weight459.34 g/mol
Exact Mass458.13
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C19H30BrF3O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17(24)12-13-18(25)27-16(15-20)19(21,22)23/h10-11,16H,2-9,12-15H2,1H3/b11-10+
InChIKeyGFDZYWQBXZVADT-ZHACJKMWSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate (CID 91726773) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OC(CBr)C(F)(F)F.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate?
The InChIKey is GFDZYWQBXZVADT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H30BrF3O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17(24)12-13-18(25)27-16(15-20)19(21,22)23/h10-11,16H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate has a molecular weight of 459.34 g/mol, XLogP of 5.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-[(E)-dodec-2-enyl] butanedioate is sourced from PubChem (CID 91726773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).