7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid

C42H78O4 — CID 134720756

IUPAC7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40(37-33-31-34-38-41(43)44)46-42(45)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39H2,1-2H3,(H,43,44)/b14-12-,20-18-
InChIKeyBFIYPVIEQNZJIX-MLWYYCKJSA-N
MW647.08 g/mol
LogP14.01
Rot. Bonds37

About 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid

7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid (PubChem CID 134720756) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
PubChem CID134720756
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Name7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40(37-33-31-34-38-41(43)44)46-42(45)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39H2,1-2H3,(H,43,44)/b14-12-,20-18-
InChIKeyBFIYPVIEQNZJIX-MLWYYCKJSA-N
XLogP14.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 514.01
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'}

Analyze 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid with MolForge

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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
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
7-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxydocosanoic acid
CID 134775486

Frequently Asked Questions

What is the IUPAC name of 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid?
The IUPAC name of 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid (CID 134720756) is 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid.
What is the SMILES notation for 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid?
The canonical SMILES for 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid?
The InChIKey is BFIYPVIEQNZJIX-MLWYYCKJSA-N. The full InChI is InChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40(37-33-31-34-38-41(43)44)46-42(45)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39H2,1-2H3,(H,43,44)/b14-12-,20-18-.
What are the key properties of 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid?
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid has a molecular weight of 647.08 g/mol, XLogP of 14.01, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134720756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).