nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate

C23H46N2O3 — CID 129232943

IUPACnonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(C)CCCNC(C)=O
InChIInChI=1S/C23H46N2O3/c1-4-5-6-7-8-12-15-21-28-23(27)17-13-10-9-11-14-19-25(3)20-16-18-24-22(2)26/h4-21H2,1-3H3,(H,24,26)
InChIKeyCSHVBWPZYNYYEA-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.08
Rot. Bonds20

About nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate

nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate (PubChem CID 129232943) has the molecular formula C23H46N2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
PubChem CID129232943
Molecular FormulaC23H46N2O3
Molecular Weight398.63 g/mol
Exact Mass398.35
IUPAC Namenonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(C)CCCNC(C)=O
InChIInChI=1S/C23H46N2O3/c1-4-5-6-7-8-12-15-21-28-23(27)17-13-10-9-11-14-19-25(3)20-16-18-24-22(2)26/h4-21H2,1-3H3,(H,24,26)
InChIKeyCSHVBWPZYNYYEA-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.08
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

dodecyl 6-acetamidohexanoate
CID 21259378
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate (CID 129232943) is nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(C)CCCNC(C)=O.
What is the InChIKey of nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate?
The InChIKey is CSHVBWPZYNYYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O3/c1-4-5-6-7-8-12-15-21-28-23(27)17-13-10-9-11-14-19-25(3)20-16-18-24-22(2)26/h4-21H2,1-3H3,(H,24,26).
What are the key properties of nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate?
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate has a molecular weight of 398.63 g/mol, XLogP of 5.08, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate is sourced from PubChem (CID 129232943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).