bis[(E)-undec-2-enyl] pentanedioate

C27H48O4 — CID 91708455

IUPACbis[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-17-19-24-30-26(28)22-21-23-27(29)31-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-25H2,1-2H3/b19-17+,20-18+
InChIKeyJRXDRUBEBHAQBE-XPWSMXQVSA-N
MW436.68 g/mol
LogP7.86
Rot. Bonds22

About bis[(E)-undec-2-enyl] pentanedioate

bis[(E)-undec-2-enyl] pentanedioate (PubChem CID 91708455) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is bis[(E)-undec-2-enyl] pentanedioate.

Molecular Properties

Compound Namebis[(E)-undec-2-enyl] pentanedioate
PubChem CID91708455
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Namebis[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-17-19-24-30-26(28)22-21-23-27(29)31-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-25H2,1-2H3/b19-17+,20-18+
InChIKeyJRXDRUBEBHAQBE-XPWSMXQVSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.86
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

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 bis[(E)-undec-2-enyl] pentanedioate?
The IUPAC name of bis[(E)-undec-2-enyl] pentanedioate (CID 91708455) is bis[(E)-undec-2-enyl] pentanedioate.
What is the SMILES notation for bis[(E)-undec-2-enyl] pentanedioate?
The canonical SMILES for bis[(E)-undec-2-enyl] pentanedioate is CCCCCCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-undec-2-enyl] pentanedioate?
The InChIKey is JRXDRUBEBHAQBE-XPWSMXQVSA-N. The full InChI is InChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-17-19-24-30-26(28)22-21-23-27(29)31-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-25H2,1-2H3/b19-17+,20-18+.
What are the key properties of bis[(E)-undec-2-enyl] pentanedioate?
bis[(E)-undec-2-enyl] pentanedioate has a molecular weight of 436.68 g/mol, XLogP of 7.86, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-undec-2-enyl] pentanedioate is sourced from PubChem (CID 91708455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).