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

C27H50O4 — CID 91705496

IUPAC5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C27H50O4/c1-4-6-8-10-12-13-14-15-17-19-24-30-26(28)22-20-23-27(29)31-25(3)21-18-16-11-9-7-5-2/h17,19,25H,4-16,18,20-24H2,1-3H3/b19-17+
InChIKeyIUAAFXMDHJBCGH-HTXNQAPBSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds22

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

5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91705496) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91705496
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C27H50O4/c1-4-6-8-10-12-13-14-15-17-19-24-30-26(28)22-20-23-27(29)31-25(3)21-18-16-11-9-7-5-2/h17,19,25H,4-16,18,20-24H2,1-3H3/b19-17+
InChIKeyIUAAFXMDHJBCGH-HTXNQAPBSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
CID 23655276
(12Z,14E)-16-pentyl-1-oxacyclohexadeca-12,14-dien-2-one
CID 13724058
methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
CID 162889134
methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894314
[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate
CID 162961129
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, dodec-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91740600
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-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (CID 91705496) is 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is IUAAFXMDHJBCGH-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H50O4/c1-4-6-8-10-12-13-14-15-17-19-24-30-26(28)22-20-23-27(29)31-25(3)21-18-16-11-9-7-5-2/h17,19,25H,4-16,18,20-24H2,1-3H3/b19-17+.
What are the key properties of 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-decan-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91705496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).