21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

C44H82O4 — CID 134726557

IUPAC21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-37-40-43(45)46/h7-8,10-11,42H,3-6,9,12-41H2,1-2H3,(H,45,46)/b8-7-,11-10-
InChIKeyDGEAKISBMHSMBM-NQLNTKRDSA-N
MW675.14 g/mol
LogP14.79
Rot. Bonds39

About 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (PubChem CID 134726557) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.

Molecular Properties

Compound Name21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
PubChem CID134726557
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-37-40-43(45)46/h7-8,10-11,42H,3-6,9,12-41H2,1-2H3,(H,45,46)/b8-7-,11-10-
InChIKeyDGEAKISBMHSMBM-NQLNTKRDSA-N
XLogP14.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.79
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
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
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
14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
CID 134748574
(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138282596
(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
CID 138126695
6-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134739144
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320

Frequently Asked Questions

What is the IUPAC name of 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The IUPAC name of 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (CID 134726557) is 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.
What is the SMILES notation for 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The canonical SMILES for 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The InChIKey is DGEAKISBMHSMBM-NQLNTKRDSA-N. The full InChI is InChI=1S/C44H82O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-37-40-43(45)46/h7-8,10-11,42H,3-6,9,12-41H2,1-2H3,(H,45,46)/b8-7-,11-10-.
What are the key properties of 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid has a molecular weight of 675.14 g/mol, XLogP of 14.79, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is sourced from PubChem (CID 134726557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).