21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid

C38H72O4 — CID 134782543

IUPAC21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-4-5-6-7-8-9-15-20-23-26-29-32-35-38(41)42-36(2)33-30-27-24-21-18-16-13-11-10-12-14-17-19-22-25-28-31-34-37(39)40/h8-9,36H,3-7,10-35H2,1-2H3,(H,39,40)/b9-8-
InChIKeyYTIYAMJHMGUYQE-HJWRWDBZSA-N
MW592.99 g/mol
LogP12.67
Rot. Bonds34

About 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid

21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid (PubChem CID 134782543) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
PubChem CID134782543
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-4-5-6-7-8-9-15-20-23-26-29-32-35-38(41)42-36(2)33-30-27-24-21-18-16-13-11-10-12-14-17-19-22-25-28-31-34-37(39)40/h8-9,36H,3-7,10-35H2,1-2H3,(H,39,40)/b9-8-
InChIKeyYTIYAMJHMGUYQE-HJWRWDBZSA-N
XLogP12.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.67
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

23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
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 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The IUPAC name of 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid (CID 134782543) is 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid.
What is the SMILES notation for 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The canonical SMILES for 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The InChIKey is YTIYAMJHMGUYQE-HJWRWDBZSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-4-5-6-7-8-9-15-20-23-26-29-32-35-38(41)42-36(2)33-30-27-24-21-18-16-13-11-10-12-14-17-19-22-25-28-31-34-37(39)40/h8-9,36H,3-7,10-35H2,1-2H3,(H,39,40)/b9-8-.
What are the key properties of 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.67, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134782543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).