9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid

C41H74O4 — CID 134728549

IUPAC9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-41(44)45-39(35-31-27-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11-12,14-15,20-21,39H,3-10,13,16-19,22-38H2,1-2H3,(H,42,43)/b12-11-,15-14-,21-20-
InChIKeyDYZLUTPCRFAELV-KFMRDIIWSA-N
MW631.04 g/mol
LogP13.39
Rot. Bonds35

About 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid

9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid (PubChem CID 134728549) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
PubChem CID134728549
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Name9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-41(44)45-39(35-31-27-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11-12,14-15,20-21,39H,3-10,13,16-19,22-38H2,1-2H3,(H,42,43)/b12-11-,15-14-,21-20-
InChIKeyDYZLUTPCRFAELV-KFMRDIIWSA-N
XLogP13.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 513.39
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 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic 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
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 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid?
The IUPAC name of 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid (CID 134728549) is 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid.
What is the SMILES notation for 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid?
The canonical SMILES for 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid?
The InChIKey is DYZLUTPCRFAELV-KFMRDIIWSA-N. The full InChI is InChI=1S/C41H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-41(44)45-39(35-31-27-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11-12,14-15,20-21,39H,3-10,13,16-19,22-38H2,1-2H3,(H,42,43)/b12-11-,15-14-,21-20-.
What are the key properties of 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid?
9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid has a molecular weight of 631.04 g/mol, XLogP of 13.39, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134728549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).