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

C18H29Cl3O4 — CID 91702814

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H29Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-14-24-16(22)12-13-17(23)25-15-18(19,20)21/h10-11H,2-9,12-15H2,1H3/b11-10+
InChIKeyVAYVMAHAJQUVLC-ZHACJKMWSA-N
MW415.79 g/mol
LogP5.92
Rot. Bonds14

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

1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate (PubChem CID 91702814) has the molecular formula C18H29Cl3O4 and a molecular weight of 415.79 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate
PubChem CID91702814
Molecular FormulaC18H29Cl3O4
Molecular Weight415.79 g/mol
Exact Mass414.11
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H29Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-14-24-16(22)12-13-17(23)25-15-18(19,20)21/h10-11H,2-9,12-15H2,1H3/b11-10+
InChIKeyVAYVMAHAJQUVLC-ZHACJKMWSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.79
LogP ≤ 55.92
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'}

Analyze 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Succinic acid, dodec-2-en-1-yl but-2-en-1-yl ester
CID 91692641
Succinic acid, dodec-2-en-1-yl cis-hex-2-en-1-yl ester
CID 91692643
Succinic acid, dodec-2-en-1-yl but-3-en-1-yl ester
CID 91692647
Succinic acid, dodec-2-en-1-yl 2-methoxyethyl ester
CID 91694201
Succinic acid, 2,2-dichloroethyl dec-4-en-1-yl ester
CID 91694519
Succinic acid, 2,2-dichloroethyl neryl ester
CID 91694961
Succinic acid, 2,2-dichloroethyl geranyl ester
CID 91695030
Succinic acid, dodec-2-en-1-yl cis-pent-2-en-1-yl ester
CID 91695034
Succinic acid, dodec-2-en-1-yl 2-ethoxyethyl ester
CID 91696315
Succinic acid, dodec-2-en-1-yl trans-hex-3-en-1-yl ester
CID 91697868
Succinic acid, 2,2-dichloroethyl cis-pent-2-en-1-yl ester
CID 91701785
Succinic acid, 2,2-dichloroethyl cis-hex-2-en-1-yl ester
CID 91701904

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate (CID 91702814) is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate?
The InChIKey is VAYVMAHAJQUVLC-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H29Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-14-24-16(22)12-13-17(23)25-15-18(19,20)21/h10-11H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2,2,2-trichloroethyl) butanedioate has a molecular weight of 415.79 g/mol, XLogP of 5.92, 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-(2,2,2-trichloroethyl) butanedioate is sourced from PubChem (CID 91702814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).