9-(2-hydroxyethylamino)nonyl 2-butyloctanoate

C23H47NO3 — CID 168955498

IUPAC9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCCCCNCCO
InChIInChI=1S/C23H47NO3/c1-3-5-7-13-17-22(16-6-4-2)23(26)27-21-15-12-10-8-9-11-14-18-24-19-20-25/h22,24-25H,3-21H2,1-2H3
InChIKeyHUSJOZYZIKKQLY-UHFFFAOYSA-N
MW385.63 g/mol
LogP5.62
Rot. Bonds21

About 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate

9-(2-hydroxyethylamino)nonyl 2-butyloctanoate (PubChem CID 168955498) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate.

Molecular Properties

Compound Name9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
PubChem CID168955498
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Name9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCCCCNCCO
InChIInChI=1S/C23H47NO3/c1-3-5-7-13-17-22(16-6-4-2)23(26)27-21-15-12-10-8-9-11-14-18-24-19-20-25/h22,24-25H,3-21H2,1-2H3
InChIKeyHUSJOZYZIKKQLY-UHFFFAOYSA-N
XLogP5.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
octyl 2-butyldocosanoate
CID 174740469
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate?
The IUPAC name of 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate (CID 168955498) is 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate.
What is the SMILES notation for 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate?
The canonical SMILES for 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCCCCCNCCO.
What is the InChIKey of 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate?
The InChIKey is HUSJOZYZIKKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO3/c1-3-5-7-13-17-22(16-6-4-2)23(26)27-21-15-12-10-8-9-11-14-18-24-19-20-25/h22,24-25H,3-21H2,1-2H3.
What are the key properties of 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate?
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate has a molecular weight of 385.63 g/mol, XLogP of 5.62, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethylamino)nonyl 2-butyloctanoate is sourced from PubChem (CID 168955498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).