7-[(Z)-icos-11-enoyl]oxyundecanoic acid

C31H58O4 — CID 138224062

IUPAC7-[(Z)-icos-11-enoyl]oxyundecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-31(34)35-29(25-6-4-2)26-22-21-23-27-30(32)33/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-
InChIKeyNYIQZSZWESFDNA-SEYXRHQNSA-N
MW494.80 g/mol
LogP9.94
Rot. Bonds27

About 7-[(Z)-icos-11-enoyl]oxyundecanoic acid

7-[(Z)-icos-11-enoyl]oxyundecanoic acid (PubChem CID 138224062) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 7-[(Z)-icos-11-enoyl]oxyundecanoic acid.

Molecular Properties

Compound Name7-[(Z)-icos-11-enoyl]oxyundecanoic acid
PubChem CID138224062
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name7-[(Z)-icos-11-enoyl]oxyundecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-31(34)35-29(25-6-4-2)26-22-21-23-27-30(32)33/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-
InChIKeyNYIQZSZWESFDNA-SEYXRHQNSA-N
XLogP9.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.94
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

20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134745685
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497
12-[(Z)-docos-13-enoyl]oxydocosanoic acid
CID 134764269
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-icos-11-enoyl]oxyundecanoic acid?
The IUPAC name of 7-[(Z)-icos-11-enoyl]oxyundecanoic acid (CID 138224062) is 7-[(Z)-icos-11-enoyl]oxyundecanoic acid.
What is the SMILES notation for 7-[(Z)-icos-11-enoyl]oxyundecanoic acid?
The canonical SMILES for 7-[(Z)-icos-11-enoyl]oxyundecanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(Z)-icos-11-enoyl]oxyundecanoic acid?
The InChIKey is NYIQZSZWESFDNA-SEYXRHQNSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-31(34)35-29(25-6-4-2)26-22-21-23-27-30(32)33/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-.
What are the key properties of 7-[(Z)-icos-11-enoyl]oxyundecanoic acid?
7-[(Z)-icos-11-enoyl]oxyundecanoic acid has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-icos-11-enoyl]oxyundecanoic acid is sourced from PubChem (CID 138224062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).