4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid

C38H70O4 — CID 134727079

IUPAC4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)42-36(34-35-37(39)40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-
InChIKeyDLCAVDZNLOVDLM-BCTRXSSUSA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid

4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid (PubChem CID 134727079) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid
PubChem CID134727079
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)42-36(34-35-37(39)40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-
InChIKeyDLCAVDZNLOVDLM-BCTRXSSUSA-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'}

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Related Compounds

4-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134751191
4-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134741512
4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
CID 134719496
4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
CID 134749594
4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid
CID 134758944
4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid
CID 134754511
4-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
CID 134755106
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 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid?
The IUPAC name of 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid (CID 134727079) is 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid?
The canonical SMILES for 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid?
The InChIKey is DLCAVDZNLOVDLM-BCTRXSSUSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)42-36(34-35-37(39)40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-.
What are the key properties of 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid?
4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic 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 4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134727079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).