3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid

C26H48O4 — CID 171117594

IUPAC3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-10-8-6-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyKZSWVZMJSXIIML-QXMHVHEDSA-N
MW424.67 g/mol
LogP7.99
Rot. Bonds22

About 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid

3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid (PubChem CID 171117594) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid.

Molecular Properties

Compound Name3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
PubChem CID171117594
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-10-8-6-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyKZSWVZMJSXIIML-QXMHVHEDSA-N
XLogP7.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.99
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)-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-[(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)-pentadec-9-enoyl]oxyundecanoic acid?
The IUPAC name of 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid (CID 171117594) is 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid.
What is the SMILES notation for 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid?
The canonical SMILES for 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid is CCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid?
The InChIKey is KZSWVZMJSXIIML-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-10-8-6-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-.
What are the key properties of 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid?
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid has a molecular weight of 424.67 g/mol, XLogP of 7.99, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid is sourced from PubChem (CID 171117594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).