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

C20H36O4 — CID 171120168

IUPAC3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,21,22)/b11-10-
InChIKeyAVVAQCBNTUPYML-KHPPLWFESA-N
MW340.50 g/mol
LogP5.65
Rot. Bonds16

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

3-[(Z)-dodec-5-enoyl]oxyoctanoic acid (PubChem CID 171120168) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid.

Molecular Properties

Compound Name3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
PubChem CID171120168
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,21,22)/b11-10-
InChIKeyAVVAQCBNTUPYML-KHPPLWFESA-N
XLogP5.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.65
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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Related Compounds

(3R)-3-dodec-5-enoyloxydecanoic acid
CID 71351193
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid
CID 134750931

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid?
The IUPAC name of 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid (CID 171120168) is 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid.
What is the SMILES notation for 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid?
The canonical SMILES for 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid is CCCCCC/C=C\CCCC(=O)OC(CCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid?
The InChIKey is AVVAQCBNTUPYML-KHPPLWFESA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,21,22)/b11-10-.
What are the key properties of 3-[(Z)-dodec-5-enoyl]oxyoctanoic acid?
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.65, 16 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]oxyoctanoic acid is sourced from PubChem (CID 171120168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).