3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid

C24H44O4 — CID 171117495

IUPAC3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-24(27)28-22(21-23(25)26)19-17-6-4-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-
InChIKeyVLVRDIGUPJHHKZ-KHPPLWFESA-N
MW396.61 g/mol
LogP7.21
Rot. Bonds20

About 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid

3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid (PubChem CID 171117495) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid.

Molecular Properties

Compound Name3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
PubChem CID171117495
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-24(27)28-22(21-23(25)26)19-17-6-4-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-
InChIKeyVLVRDIGUPJHHKZ-KHPPLWFESA-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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Related Compounds

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]oxytridecanoic acid
CID 171117555
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-tetradec-9-enoyl]oxydodecanoic acid
CID 171117413
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
CID 171120168
(3R)-3-dodec-5-enoyloxydecanoic acid
CID 71351193

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid?
The IUPAC name of 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid (CID 171117495) is 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid.
What is the SMILES notation for 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid?
The canonical SMILES for 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid?
The InChIKey is VLVRDIGUPJHHKZ-KHPPLWFESA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-24(27)28-22(21-23(25)26)19-17-6-4-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-.
What are the key properties of 3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid?
3-[(Z)-hexadec-9-enoyl]oxyoctanoic 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)-hexadec-9-enoyl]oxyoctanoic acid is sourced from PubChem (CID 171117495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).