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

C23H42O4 — CID 91707133

IUPAC5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C23H42O4/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/h14,16H,3-13,15,17-21H2,1-2H3/b16-14+
InChIKeyKQEUEEXNOZLUFN-JQIJEIRASA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

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

5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate (PubChem CID 91707133) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate
PubChem CID91707133
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C23H42O4/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/h14,16H,3-13,15,17-21H2,1-2H3/b16-14+
InChIKeyKQEUEEXNOZLUFN-JQIJEIRASA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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'}

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Related Compounds

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
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, 2,2,3,3,4,4,5,5-octafluoropentyl undec-2-enyl ester
CID 91742883
Allyl oleate
CID 5356107
Glutaric acid, di(neryl) ester
CID 91694958
2-Hexen-1-yl dodecanoate
CID 557546

Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate (CID 91707133) is 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCC.
What is the InChIKey of 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate?
The InChIKey is KQEUEEXNOZLUFN-JQIJEIRASA-N. The full InChI is InChI=1S/C23H42O4/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/h14,16H,3-13,15,17-21H2,1-2H3/b16-14+.
What are the key properties of 5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate?
5-O-[(E)-dodec-2-enyl] 1-O-hexyl pentanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 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-hexyl pentanedioate is sourced from PubChem (CID 91707133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).