ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate

C22H39NO2 — CID 59187760

IUPACethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(NCC)C(=O)OCC
InChIInChI=1S/C22H39NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23-5-2)22(24)25-6-3/h7-8,10-11,13-14,21,23H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyGNGPJHPULXLZNA-JPFHKJGASA-N
MW349.56 g/mol
LogP5.73
Rot. Bonds16

About ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate

ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate (PubChem CID 59187760) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate
PubChem CID59187760
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Nameethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(NCC)C(=O)OCC
InChIInChI=1S/C22H39NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23-5-2)22(24)25-6-3/h7-8,10-11,13-14,21,23H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyGNGPJHPULXLZNA-JPFHKJGASA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.73
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 ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate (CID 59187760) is ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(NCC)C(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate?
The InChIKey is GNGPJHPULXLZNA-JPFHKJGASA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23-5-2)22(24)25-6-3/h7-8,10-11,13-14,21,23H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-.
What are the key properties of ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate has a molecular weight of 349.56 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-2-(ethylamino)octadeca-9,12,15-trienoate is sourced from PubChem (CID 59187760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).