2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

C44H82O4 — CID 134734518

IUPAC2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)48-42(44(46)47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H,46,47)/b13-11-,19-17-
InChIKeyHBVPQEAJVXSTSP-OHNCOSGTSA-N
MW675.14 g/mol
LogP14.79
Rot. Bonds39

About 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (PubChem CID 134734518) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.

Molecular Properties

Compound Name2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
PubChem CID134734518
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)48-42(44(46)47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H,46,47)/b13-11-,19-17-
InChIKeyHBVPQEAJVXSTSP-OHNCOSGTSA-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

2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid
CID 123327676
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-heptadecanoyloxytetradecanoic acid
CID 133049056

Frequently Asked Questions

What is the IUPAC name of 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The IUPAC name of 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (CID 134734518) is 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.
What is the SMILES notation for 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The canonical SMILES for 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The InChIKey is HBVPQEAJVXSTSP-OHNCOSGTSA-N. The full InChI is InChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)48-42(44(46)47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H,46,47)/b13-11-,19-17-.
What are the key properties of 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
2-[(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 2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is sourced from PubChem (CID 134734518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).