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

C20H36O5 — CID 91696315

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCOCC
InChIInChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-16-24-19(21)14-15-20(22)25-18-17-23-4-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+
InChIKeyCHSZHXSRWZRWSH-OUKQBFOZSA-N
MW356.50 g/mol
LogP4.59
Rot. Bonds17

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

4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate (PubChem CID 91696315) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate
PubChem CID91696315
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCOCC
InChIInChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-16-24-19(21)14-15-20(22)25-18-17-23-4-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+
InChIKeyCHSZHXSRWZRWSH-OUKQBFOZSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Succinic acid, di(neryl) ester
CID 57495010
Digeranyl Succinate
CID 22593555
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
Succinic acid, dodec-2-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91734889
Succinic acid, dodec-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91736855
Succinic acid, dodec-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91739708
Succinic acid, dodec-2-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742208
Butanoic acid, undec-2-enyl ester
CID 5353088
Bis(3,7-dimethylocta-2,6-dien-1-yl) butanedioate
CID 54423664
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate (CID 91696315) is 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCCOCC.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate?
The InChIKey is CHSZHXSRWZRWSH-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-6-7-8-9-10-11-12-13-16-24-19(21)14-15-20(22)25-18-17-23-4-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate?
4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-(2-ethoxyethyl) butanedioate is sourced from PubChem (CID 91696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).