2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid

C38H70O4 — CID 134728858

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(38(40)41)42-37(39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,36H,3-11,13,15-17,19,21-35H2,1-2H3,(H,40,41)/b14-12-,20-18-
InChIKeyFBUBYUBGYJPSDC-MLWYYCKJSA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid

2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid (PubChem CID 134728858) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
PubChem CID134728858
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(38(40)41)42-37(39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,36H,3-11,13,15-17,19,21-35H2,1-2H3,(H,40,41)/b14-12-,20-18-
InChIKeyFBUBYUBGYJPSDC-MLWYYCKJSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid (CID 134728858) is 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The InChIKey is FBUBYUBGYJPSDC-MLWYYCKJSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(38(40)41)42-37(39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,36H,3-11,13,15-17,19,21-35H2,1-2H3,(H,40,41)/b14-12-,20-18-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic 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 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid is sourced from PubChem (CID 134728858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).