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

C24H43NO2 — CID 59187775

IUPACethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OCC)N(CC)CC
InChIInChI=1S/C24H43NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)27-8-4)25(6-2)7-3/h9-10,12-13,15-16,23H,5-8,11,14,17-22H2,1-4H3/b10-9-,13-12-,16-15-
InChIKeyCBEAPKZVTYMREC-YOILPLPUSA-N
MW377.61 g/mol
LogP6.46
Rot. Bonds17

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

ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate (PubChem CID 59187775) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate
PubChem CID59187775
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Nameethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OCC)N(CC)CC
InChIInChI=1S/C24H43NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)27-8-4)25(6-2)7-3/h9-10,12-13,15-16,23H,5-8,11,14,17-22H2,1-4H3/b10-9-,13-12-,16-15-
InChIKeyCBEAPKZVTYMREC-YOILPLPUSA-N
XLogP6.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate (CID 59187775) is ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OCC)N(CC)CC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate?
The InChIKey is CBEAPKZVTYMREC-YOILPLPUSA-N. The full InChI is InChI=1S/C24H43NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)27-8-4)25(6-2)7-3/h9-10,12-13,15-16,23H,5-8,11,14,17-22H2,1-4H3/b10-9-,13-12-,16-15-.
What are the key properties of ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate has a molecular weight of 377.61 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-2-(diethylamino)octadeca-9,12,15-trienoate is sourced from PubChem (CID 59187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).