5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate

C23H40O4 — CID 91705673

IUPAC5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h8,14-16H,3-7,9-13,17-21H2,1-2H3/b15-8+,16-14+
InChIKeyOMOWXKGYZBBSMK-FHDNEQPZSA-N
MW380.57 g/mol
LogP6.30
Rot. Bonds18

About 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate

5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate (PubChem CID 91705673) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate
PubChem CID91705673
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h8,14-16H,3-7,9-13,17-21H2,1-2H3/b15-8+,16-14+
InChIKeyOMOWXKGYZBBSMK-FHDNEQPZSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.30
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'}

Analyze 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 2,2,3,3-tetrafluoropropyl undec-2-enyl ester
CID 91736582
Glutaric acid, dodec-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91738427
Glutaric acid, dodec-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91740600
Glutaric acid, hex-2-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742860
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl undec-2-enyl ester
CID 91742883
Glutaric acid, di(neryl) ester
CID 91694958
2-Hexen-1-yl dodecanoate
CID 557546
Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-2-en-1-yl ester
CID 91736585

Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate (CID 91705673) is 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate?
The InChIKey is OMOWXKGYZBBSMK-FHDNEQPZSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h8,14-16H,3-7,9-13,17-21H2,1-2H3/b15-8+,16-14+.
What are the key properties of 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate?
5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate has a molecular weight of 380.57 g/mol, XLogP of 6.30, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-dodec-2-enyl] 1-O-[(E)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).