nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate

C22H45NO3 — CID 166923357

IUPACnonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCC)CCO
InChIInChI=1S/C22H45NO3/c1-3-5-6-7-8-12-15-21-26-22(25)16-13-10-9-11-14-18-23(17-4-2)19-20-24/h24H,3-21H2,1-2H3
InChIKeyDKWRWZFKOQGSDP-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.33
Rot. Bonds20

About nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate

nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate (PubChem CID 166923357) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
PubChem CID166923357
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Namenonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCC)CCO
InChIInChI=1S/C22H45NO3/c1-3-5-6-7-8-12-15-21-26-22(25)16-13-10-9-11-14-18-23(17-4-2)19-20-24/h24H,3-21H2,1-2H3
InChIKeyDKWRWZFKOQGSDP-UHFFFAOYSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
CID 146475396
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate (CID 166923357) is nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCC)CCO.
What is the InChIKey of nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate?
The InChIKey is DKWRWZFKOQGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-3-5-6-7-8-12-15-21-26-22(25)16-13-10-9-11-14-18-23(17-4-2)19-20-24/h24H,3-21H2,1-2H3.
What are the key properties of nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate?
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate has a molecular weight of 371.61 g/mol, XLogP of 5.33, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate is sourced from PubChem (CID 166923357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).