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

C24H42O4 — CID 91701338

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC(CCC)CCCC
InChIInChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-21-27-23(25)19-20-24(26)28-22(17-6-3)18-8-5-2/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3/b16-15+,20-19+
InChIKeyXHJZDBINWGDWGA-LMOVRVBNSA-N
MW394.60 g/mol
LogP6.68
Rot. Bonds18

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

1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate (PubChem CID 91701338) 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-octan-4-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate
PubChem CID91701338
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC(CCC)CCCC
InChIInChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-21-27-23(25)19-20-24(26)28-22(17-6-3)18-8-5-2/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3/b16-15+,20-19+
InChIKeyXHJZDBINWGDWGA-LMOVRVBNSA-N
XLogP6.68
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 ≤ 56.68
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'}

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Related Compounds

2-Nonenoic acid gamma-lactone
CID 89559
Ethyl 2-decenoate, (2E)-
CID 5463904
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
Hexyl 2-hexenoate, (2E)-
CID 6435861
Butyl 2-decenoate
CID 5463906
5-hexylfuran-2(5H)-one
CID 102833
(+-)-Massoia lactone
CID 39914
Butyl oct-2-enoate
CID 93661
(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
(E,Z)-2,13-Octadecadienyl acetate
CID 5363215
2-Dodecenoic acid, ethyl ester, (2E)-
CID 11287580

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate (CID 91701338) is 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate is CCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC(CCC)CCCC.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate?
The InChIKey is XHJZDBINWGDWGA-LMOVRVBNSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-7-9-10-11-12-13-14-15-16-21-27-23(25)19-20-24(26)28-22(17-6-3)18-8-5-2/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3/b16-15+,20-19+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate?
1-O-[(E)-dodec-2-enyl] 4-O-octan-4-yl (E)-but-2-enedioate has a molecular weight of 394.60 g/mol, XLogP of 6.68, 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-octan-4-yl (E)-but-2-enedioate is sourced from PubChem (CID 91701338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).