(dioctylamino) 9-ethylundecanoate

C29H59NO2 — CID 178167166

IUPAC(dioctylamino) 9-ethylundecanoate
SMILESCCCCCCCCN(CCCCCCCC)OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C29H59NO2/c1-5-9-11-13-18-22-26-30(27-23-19-14-12-10-6-2)32-29(31)25-21-17-15-16-20-24-28(7-3)8-4/h28H,5-27H2,1-4H3
InChIKeySVJQKTRRCRAGDI-UHFFFAOYSA-N
MW453.80 g/mol
LogP9.63
Rot. Bonds25

About (dioctylamino) 9-ethylundecanoate

(dioctylamino) 9-ethylundecanoate (PubChem CID 178167166) has the molecular formula C29H59NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is (dioctylamino) 9-ethylundecanoate.

Molecular Properties

Compound Name(dioctylamino) 9-ethylundecanoate
PubChem CID178167166
Molecular FormulaC29H59NO2
Molecular Weight453.80 g/mol
Exact Mass453.45
IUPAC Name(dioctylamino) 9-ethylundecanoate
SMILESCCCCCCCCN(CCCCCCCC)OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C29H59NO2/c1-5-9-11-13-18-22-26-30(27-23-19-14-12-10-6-2)32-29(31)25-21-17-15-16-20-24-28(7-3)8-4/h28H,5-27H2,1-4H3
InChIKeySVJQKTRRCRAGDI-UHFFFAOYSA-N
XLogP9.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(dibutylamino) 10-methyldodecanoate
CID 88836236
(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 171586184
sodium;[bis(2-hydroxyethyl)amino] dodecanoate;hydride
CID 175434885
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
octadecanoyl 18-octyltriacontanoate
CID 87077721
7-ethylhexadecyl hexanoate
CID 141147025
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
12-ethyltetradecane-6,7-dione
CID 87921559
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369

Frequently Asked Questions

What is the IUPAC name of (dioctylamino) 9-ethylundecanoate?
The IUPAC name of (dioctylamino) 9-ethylundecanoate (CID 178167166) is (dioctylamino) 9-ethylundecanoate.
What is the SMILES notation for (dioctylamino) 9-ethylundecanoate?
The canonical SMILES for (dioctylamino) 9-ethylundecanoate is CCCCCCCCN(CCCCCCCC)OC(=O)CCCCCCCC(CC)CC.
What is the InChIKey of (dioctylamino) 9-ethylundecanoate?
The InChIKey is SVJQKTRRCRAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2/c1-5-9-11-13-18-22-26-30(27-23-19-14-12-10-6-2)32-29(31)25-21-17-15-16-20-24-28(7-3)8-4/h28H,5-27H2,1-4H3.
What are the key properties of (dioctylamino) 9-ethylundecanoate?
(dioctylamino) 9-ethylundecanoate has a molecular weight of 453.80 g/mol, XLogP of 9.63, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dioctylamino) 9-ethylundecanoate is sourced from PubChem (CID 178167166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).