8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

C26H51NO4 — CID 135329649

IUPAC8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)O
InChIInChI=1S/C26H51NO4/c1-3-4-5-6-7-14-19-24-31-26(30)21-16-11-9-13-18-23-27(2)22-17-12-8-10-15-20-25(28)29/h3-24H2,1-2H3,(H,28,29)
InChIKeyGWWQUWWNGDIMHH-UHFFFAOYSA-N
MW441.70 g/mol
LogP6.98
Rot. Bonds24

About 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (PubChem CID 135329649) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
PubChem CID135329649
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Name8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)O
InChIInChI=1S/C26H51NO4/c1-3-4-5-6-7-14-19-24-31-26(30)21-16-11-9-13-18-23-27(2)22-17-12-8-10-15-20-25(28)29/h3-24H2,1-2H3,(H,28,29)
InChIKeyGWWQUWWNGDIMHH-UHFFFAOYSA-N
XLogP6.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.98
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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The IUPAC name of 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (CID 135329649) is 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.
What is the SMILES notation for 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The canonical SMILES for 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is CCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)O.
What is the InChIKey of 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The InChIKey is GWWQUWWNGDIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-3-4-5-6-7-14-19-24-31-26(30)21-16-11-9-13-18-23-27(2)22-17-12-8-10-15-20-25(28)29/h3-24H2,1-2H3,(H,28,29).
What are the key properties of 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid has a molecular weight of 441.70 g/mol, XLogP of 6.98, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is sourced from PubChem (CID 135329649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).