1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate

C24H42O4 — CID 91701294

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-20-27-23(25)18-19-24(26)28-21-22(6-3)17-8-5-2/h15-16,18-19,22H,4-14,17,20-21H2,1-3H3/b16-15+,19-18+
InChIKeyBMZDHNMRAYTARU-QQHFCDNLSA-N
MW394.60 g/mol
LogP6.54
Rot. Bonds18

About 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate

1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate (PubChem CID 91701294) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
PubChem CID91701294
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-20-27-23(25)18-19-24(26)28-21-22(6-3)17-8-5-2/h15-16,18-19,22H,4-14,17,20-21H2,1-3H3/b16-15+,19-18+
InChIKeyBMZDHNMRAYTARU-QQHFCDNLSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate with MolForge

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Related Compounds

2-ethylhexyl octadec-2-enoate
CID 91463457
bis[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91701287
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017
dec-2-enyl dec-2-enoate
CID 74409769
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate (CID 91701294) is 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate is CCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is BMZDHNMRAYTARU-QQHFCDNLSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-20-27-23(25)18-19-24(26)28-21-22(6-3)17-8-5-2/h15-16,18-19,22H,4-14,17,20-21H2,1-3H3/b16-15+,19-18+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 394.60 g/mol, XLogP of 6.54, 18 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-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).