ethyl 2-methoxyoctadeca-9,12,15-trienoate

C21H36O3 — CID 72538133

IUPACethyl 2-methoxyoctadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCC(OC)C(=O)OCC
InChIInChI=1S/C21H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23-3)21(22)24-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3
InChIKeyTXJKPTXRIKQZIW-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.76
Rot. Bonds15

About ethyl 2-methoxyoctadeca-9,12,15-trienoate

ethyl 2-methoxyoctadeca-9,12,15-trienoate (PubChem CID 72538133) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl 2-methoxyoctadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl 2-methoxyoctadeca-9,12,15-trienoate
PubChem CID72538133
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameethyl 2-methoxyoctadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCC(OC)C(=O)OCC
InChIInChI=1S/C21H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23-3)21(22)24-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3
InChIKeyTXJKPTXRIKQZIW-UHFFFAOYSA-N
XLogP5.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
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

ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
ethyl (7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methoxyundeca-7,10-dienoate
CID 71098212
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxyoctadeca-9,12,15-trienoate?
The IUPAC name of ethyl 2-methoxyoctadeca-9,12,15-trienoate (CID 72538133) is ethyl 2-methoxyoctadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl 2-methoxyoctadeca-9,12,15-trienoate?
The canonical SMILES for ethyl 2-methoxyoctadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCC(OC)C(=O)OCC.
What is the InChIKey of ethyl 2-methoxyoctadeca-9,12,15-trienoate?
The InChIKey is TXJKPTXRIKQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23-3)21(22)24-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3.
What are the key properties of ethyl 2-methoxyoctadeca-9,12,15-trienoate?
ethyl 2-methoxyoctadeca-9,12,15-trienoate has a molecular weight of 336.52 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxyoctadeca-9,12,15-trienoate is sourced from PubChem (CID 72538133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).