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

C24H43NO2 — CID 72538126

IUPACethyl 2-(diethylamino)octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCC(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
InChIKeyCBEAPKZVTYMREC-UHFFFAOYSA-N
MW377.61 g/mol
LogP6.46
Rot. Bonds17

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

ethyl 2-(diethylamino)octadeca-9,12,15-trienoate (PubChem CID 72538126) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is ethyl 2-(diethylamino)octadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl 2-(diethylamino)octadeca-9,12,15-trienoate
PubChem CID72538126
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Nameethyl 2-(diethylamino)octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCC(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
InChIKeyCBEAPKZVTYMREC-UHFFFAOYSA-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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Related Compounds

9-Octadecenoic acid (9Z)-, 2-(diethylamino)ethyl ester
CID 170760
2-(Bis(2-hydroxyethyl)amino)ethyl (9Z)-9-octadecenoate
CID 6436365
Oleoylcholine
CID 59040790
Alpha-Linoleoylcholine
CID 53481656
9-Hexadecenoylcholine
CID 156908007
2-(Diethylamino)ethyl oleate
CID 6441652
Dihomo-gamma-linolenoylcholine
CID 156960908
(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate
CID 15774757
Oleoylcholine chloride
CID 87701851
Ethyl amino-oleate
CID 129671980
2-(Bis(2-hydroxyethyl)amino)ethyl oleate
CID 82512
2-[(Hexadec-9-enoyl)oxy]-N,N,N-trimethylethan-1-aminium
CID 54022218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylamino)octadeca-9,12,15-trienoate?
The IUPAC name of ethyl 2-(diethylamino)octadeca-9,12,15-trienoate (CID 72538126) is ethyl 2-(diethylamino)octadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl 2-(diethylamino)octadeca-9,12,15-trienoate?
The canonical SMILES for ethyl 2-(diethylamino)octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCC(C(=O)OCC)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylamino)octadeca-9,12,15-trienoate?
The InChIKey is CBEAPKZVTYMREC-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(diethylamino)octadeca-9,12,15-trienoate?
ethyl 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 2-(diethylamino)octadeca-9,12,15-trienoate is sourced from PubChem (CID 72538126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).