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

C19H31F3O4 — CID 91732361

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-15-25-17(23)13-14-18(24)26-16(2)19(20,21)22/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKeyZYMXANJUYSMWJW-VAWYXSNFSA-N
MW380.45 g/mol
LogP5.50
Rot. Bonds14

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

1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732361) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732361
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-15-25-17(23)13-14-18(24)26-16(2)19(20,21)22/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKeyZYMXANJUYSMWJW-VAWYXSNFSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.50
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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Related Compounds

trans-2-Dodecen-1-ol, heptafluorobutyrate
CID 91691548
trans-2-Decen-1-ol, heptafluorobutyrate
CID 91694720
Succinic acid, 1,1,1-trifluoroprop-2-yl geranyl ester
CID 91694936
Succinic acid, 2,2,3,3-tetrafluoropropyl geranyl ester
CID 91694937
Succinic acid, 2,2,3,3-tetrafluoropropyl neryl ester
CID 91694939
Succinic acid, 1,1,1-trifluoroprop-2-yl neryl ester
CID 91700325
Succinic acid, dodec-2-en-1-yl 1-bromo-3,3,3-trifluoroprop-2-yl ester
CID 91726773
Succinic acid, 1,1,1-trifluoroprop-2-yl oct-1-en-3-yl ester
CID 91732363
Succinic acid, 1,1,1-trifluoroprop-2-yl cis-hex-2-en-1-yl ester
CID 91732380
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Succinic acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91734871
Succinic acid, 2,2,3,3-tetrafluoropropyl oct-1-en-3-yl ester
CID 91734875

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732361) is 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is ZYMXANJUYSMWJW-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-15-25-17(23)13-14-18(24)26-16(2)19(20,21)22/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 380.45 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).