3-[(Z)-dodec-5-enoyl]oxydodecanoic acid

C24H44O4 — CID 171120167

IUPAC3-[(Z)-dodec-5-enoyl]oxydodecanoic acid
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-
InChIKeyCSUCHRVLSBFBCG-OWBHPGMISA-N
MW396.61 g/mol
LogP7.21
Rot. Bonds20

About 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid

3-[(Z)-dodec-5-enoyl]oxydodecanoic acid (PubChem CID 171120167) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid.

Molecular Properties

Compound Name3-[(Z)-dodec-5-enoyl]oxydodecanoic acid
PubChem CID171120167
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name3-[(Z)-dodec-5-enoyl]oxydodecanoic acid
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-
InChIKeyCSUCHRVLSBFBCG-OWBHPGMISA-N
XLogP7.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid?
The IUPAC name of 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid (CID 171120167) is 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid.
What is the SMILES notation for 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid?
The canonical SMILES for 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid is CCCCCC/C=C\CCCC(=O)OC(CCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid?
The InChIKey is CSUCHRVLSBFBCG-OWBHPGMISA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-.
What are the key properties of 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid?
3-[(Z)-dodec-5-enoyl]oxydodecanoic acid has a molecular weight of 396.61 g/mol, XLogP of 7.21, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-dodec-5-enoyl]oxydodecanoic acid is sourced from PubChem (CID 171120167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).