1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate

C24H44O4 — CID 91706170

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-21-27-23(25)19-16-20-24(26)28-22(17-5-2)18-6-3/h14-15,22H,4-13,16-21H2,1-3H3/b15-14+
InChIKeyXUBCLAIZUBZNKF-CCEZHUSRSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds19

About 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate (PubChem CID 91706170) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate
PubChem CID91706170
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-21-27-23(25)19-16-20-24(26)28-22(17-5-2)18-6-3/h14-15,22H,4-13,16-21H2,1-3H3/b15-14+
InChIKeyXUBCLAIZUBZNKF-CCEZHUSRSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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
Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
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, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate (CID 91706170) is 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(CCC)CCC.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate?
The InChIKey is XUBCLAIZUBZNKF-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-21-27-23(25)19-16-20-24(26)28-22(17-5-2)18-6-3/h14-15,22H,4-13,16-21H2,1-3H3/b15-14+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-heptan-4-yl pentanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 19 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] 5-O-heptan-4-yl pentanedioate is sourced from PubChem (CID 91706170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).