23-[(Z)-icos-11-enoyl]oxytetracosanoic acid

C44H84O4 — CID 134720560

IUPAC23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H84O4/c1-3-4-5-6-7-8-9-10-11-15-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-16-13-12-14-17-19-22-25-28-31-34-37-40-43(45)46/h10-11,42H,3-9,12-41H2,1-2H3,(H,45,46)/b11-10-
InChIKeyBDTBHZLFCIHJFV-KHPPLWFESA-N
MW677.15 g/mol
LogP15.01
Rot. Bonds40

About 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid

23-[(Z)-icos-11-enoyl]oxytetracosanoic acid (PubChem CID 134720560) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
PubChem CID134720560
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H84O4/c1-3-4-5-6-7-8-9-10-11-15-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-16-13-12-14-17-19-22-25-28-31-34-37-40-43(45)46/h10-11,42H,3-9,12-41H2,1-2H3,(H,45,46)/b11-10-
InChIKeyBDTBHZLFCIHJFV-KHPPLWFESA-N
XLogP15.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 515.01
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

21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
5-pentadecanoyloxyhexanoic acid
CID 138134299

Frequently Asked Questions

What is the IUPAC name of 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The IUPAC name of 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid (CID 134720560) is 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The canonical SMILES for 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The InChIKey is BDTBHZLFCIHJFV-KHPPLWFESA-N. The full InChI is InChI=1S/C44H84O4/c1-3-4-5-6-7-8-9-10-11-15-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-16-13-12-14-17-19-22-25-28-31-34-37-40-43(45)46/h10-11,42H,3-9,12-41H2,1-2H3,(H,45,46)/b11-10-.
What are the key properties of 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid has a molecular weight of 677.15 g/mol, XLogP of 15.01, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(Z)-icos-11-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134720560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).