5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate

C19H33FO4 — CID 91723683

IUPAC5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCF
InChIInChI=1S/C19H33FO4/c1-2-3-4-5-6-7-8-9-10-11-16-23-18(21)13-12-14-19(22)24-17-15-20/h10-11H,2-9,12-17H2,1H3/b11-10+
InChIKeyOBOJRAXRNRJRGR-ZHACJKMWSA-N
MW344.47 g/mol
LogP4.91
Rot. Bonds16

About 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate

5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate (PubChem CID 91723683) has the molecular formula C19H33FO4 and a molecular weight of 344.47 g/mol. Its IUPAC name is 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate
PubChem CID91723683
Molecular FormulaC19H33FO4
Molecular Weight344.47 g/mol
Exact Mass344.24
IUPAC Name5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCF
InChIInChI=1S/C19H33FO4/c1-2-3-4-5-6-7-8-9-10-11-16-23-18(21)13-12-14-19(22)24-17-15-20/h10-11H,2-9,12-17H2,1H3/b11-10+
InChIKeyOBOJRAXRNRJRGR-ZHACJKMWSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate?
The IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate (CID 91723683) is 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate.
What is the SMILES notation for 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate?
The canonical SMILES for 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCF.
What is the InChIKey of 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate?
The InChIKey is OBOJRAXRNRJRGR-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H33FO4/c1-2-3-4-5-6-7-8-9-10-11-16-23-18(21)13-12-14-19(22)24-17-15-20/h10-11H,2-9,12-17H2,1H3/b11-10+.
What are the key properties of 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate?
5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate has a molecular weight of 344.47 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-dodec-2-enyl] 1-O-(2-fluoroethyl) pentanedioate is sourced from PubChem (CID 91723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).