10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

C44H82O4 — CID 134743648

IUPAC10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-33-37-41-44(47)48-42(39-35-31-28-29-32-36-40-43(45)46)38-34-30-26-24-14-12-10-8-6-4-2/h11,13,16-17,42H,3-10,12,14-15,18-41H2,1-2H3,(H,45,46)/b13-11-,17-16-
InChIKeyKGIMEVCJOKNFKR-BIXSNLIQSA-N
MW675.14 g/mol
LogP14.79
Rot. Bonds39

About 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid

10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (PubChem CID 134743648) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.

Molecular Properties

Compound Name10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
PubChem CID134743648
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-33-37-41-44(47)48-42(39-35-31-28-29-32-36-40-43(45)46)38-34-30-26-24-14-12-10-8-6-4-2/h11,13,16-17,42H,3-10,12,14-15,18-41H2,1-2H3,(H,45,46)/b13-11-,17-16-
InChIKeyKGIMEVCJOKNFKR-BIXSNLIQSA-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

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345

Frequently Asked Questions

What is the IUPAC name of 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The IUPAC name of 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid (CID 134743648) is 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid.
What is the SMILES notation for 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The canonical SMILES for 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
The InChIKey is KGIMEVCJOKNFKR-BIXSNLIQSA-N. The full InChI is InChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-33-37-41-44(47)48-42(39-35-31-28-29-32-36-40-43(45)46)38-34-30-26-24-14-12-10-8-6-4-2/h11,13,16-17,42H,3-10,12,14-15,18-41H2,1-2H3,(H,45,46)/b13-11-,17-16-.
What are the key properties of 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid?
10-[(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 10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid is sourced from PubChem (CID 134743648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).