8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate

C32H65NO4 — CID 176748587

IUPAC8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
SMILESCCCCCCCCCOCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C32H65NO4/c1-3-5-7-9-11-15-21-29-36-30-22-17-14-20-26-33(27-28-34)25-19-13-10-12-16-23-31-37-32(35)24-18-8-6-4-2/h34H,3-31H2,1-2H3
InChIKeyCFBBXPRLEJCTKF-UHFFFAOYSA-N
MW527.88 g/mol
LogP8.46
Rot. Bonds31

About 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate

8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate (PubChem CID 176748587) has the molecular formula C32H65NO4 and a molecular weight of 527.88 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate.

Molecular Properties

Compound Name8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
PubChem CID176748587
Molecular FormulaC32H65NO4
Molecular Weight527.88 g/mol
Exact Mass527.49
IUPAC Name8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
SMILESCCCCCCCCCOCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C32H65NO4/c1-3-5-7-9-11-15-21-29-36-30-22-17-14-20-26-33(27-28-34)25-19-13-10-12-16-23-31-37-32(35)24-18-8-6-4-2/h34H,3-31H2,1-2H3
InChIKeyCFBBXPRLEJCTKF-UHFFFAOYSA-N
XLogP8.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
CID 170754920
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
CID 146475396
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate?
The IUPAC name of 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate (CID 176748587) is 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate.
What is the SMILES notation for 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate?
The canonical SMILES for 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate is CCCCCCCCCOCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCC.
What is the InChIKey of 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate?
The InChIKey is CFBBXPRLEJCTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65NO4/c1-3-5-7-9-11-15-21-29-36-30-22-17-14-20-26-33(27-28-34)25-19-13-10-12-16-23-31-37-32(35)24-18-8-6-4-2/h34H,3-31H2,1-2H3.
What are the key properties of 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate?
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate has a molecular weight of 527.88 g/mol, XLogP of 8.46, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate is sourced from PubChem (CID 176748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).