7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid

C38H70O4 — CID 134725089

IUPAC7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-31-35-38(41)42-36(33-29-27-30-34-37(39)40)32-28-25-23-10-8-6-4-2/h11-12,14-15,36H,3-10,13,16-35H2,1-2H3,(H,39,40)/b12-11-,15-14-
InChIKeyCSRWTCGRRYARPV-HDXUUTQWSA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid

7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid (PubChem CID 134725089) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
PubChem CID134725089
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-31-35-38(41)42-36(33-29-27-30-34-37(39)40)32-28-25-23-10-8-6-4-2/h11-12,14-15,36H,3-10,13,16-35H2,1-2H3,(H,39,40)/b12-11-,15-14-
InChIKeyCSRWTCGRRYARPV-HDXUUTQWSA-N
XLogP12.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.45
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic 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 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The IUPAC name of 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid (CID 134725089) is 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid.
What is the SMILES notation for 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The canonical SMILES for 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The InChIKey is CSRWTCGRRYARPV-HDXUUTQWSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-31-35-38(41)42-36(33-29-27-30-34-37(39)40)32-28-25-23-10-8-6-4-2/h11-12,14-15,36H,3-10,13,16-35H2,1-2H3,(H,39,40)/b12-11-,15-14-.
What are the key properties of 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid has a molecular weight of 590.97 g/mol, XLogP of 12.45, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134725089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).