7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid

C34H62O4 — CID 138237724

IUPAC7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C34H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-34(37)38-32(28-4-2)29-25-24-26-30-33(35)36/h10-11,13-14,32H,3-9,12,15-31H2,1-2H3,(H,35,36)/b11-10-,14-13-
InChIKeyPOPNVYXFNHRBAG-XVTLYKPTSA-N
MW534.87 g/mol
LogP10.89
Rot. Bonds29

About 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid

7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid (PubChem CID 138237724) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid.

Molecular Properties

Compound Name7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
PubChem CID138237724
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Name7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C34H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-34(37)38-32(28-4-2)29-25-24-26-30-33(35)36/h10-11,13-14,32H,3-9,12,15-31H2,1-2H3,(H,35,36)/b11-10-,14-13-
InChIKeyPOPNVYXFNHRBAG-XVTLYKPTSA-N
XLogP10.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 510.89
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]oxyoctadecanoic acid
CID 134777971
21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134733925
12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
CID 134731296
11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134747775
15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
CID 134725448
11-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetradecanoic acid
CID 134720568
5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
CID 138257465
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-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357

Frequently Asked Questions

What is the IUPAC name of 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid?
The IUPAC name of 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid (CID 138237724) is 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid.
What is the SMILES notation for 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid?
The canonical SMILES for 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid?
The InChIKey is POPNVYXFNHRBAG-XVTLYKPTSA-N. The full InChI is InChI=1S/C34H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-34(37)38-32(28-4-2)29-25-24-26-30-33(35)36/h10-11,13-14,32H,3-9,12,15-31H2,1-2H3,(H,35,36)/b11-10-,14-13-.
What are the key properties of 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid?
7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid has a molecular weight of 534.87 g/mol, XLogP of 10.89, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid is sourced from PubChem (CID 138237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).