8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid

C26H51NO5 — CID 175221133

IUPAC8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C26H51NO5/c1-2-3-4-5-6-7-11-17-24-32-26(31)19-14-12-16-21-27(22-23-28)20-15-10-8-9-13-18-25(29)30/h28H,2-24H2,1H3,(H,29,30)
InChIKeyMVHHHOAIHPVOAB-UHFFFAOYSA-N
MW457.70 g/mol
LogP5.95
Rot. Bonds25

About 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid

8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid (PubChem CID 175221133) has the molecular formula C26H51NO5 and a molecular weight of 457.70 g/mol. Its IUPAC name is 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
PubChem CID175221133
Molecular FormulaC26H51NO5
Molecular Weight457.70 g/mol
Exact Mass457.38
IUPAC Name8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C26H51NO5/c1-2-3-4-5-6-7-11-17-24-32-26(31)19-14-12-16-21-27(22-23-28)20-15-10-8-9-13-18-25(29)30/h28H,2-24H2,1H3,(H,29,30)
InChIKeyMVHHHOAIHPVOAB-UHFFFAOYSA-N
XLogP5.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098

Frequently Asked Questions

What is the IUPAC name of 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid?
The IUPAC name of 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid (CID 175221133) is 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid.
What is the SMILES notation for 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid?
The canonical SMILES for 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid is CCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid?
The InChIKey is MVHHHOAIHPVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO5/c1-2-3-4-5-6-7-11-17-24-32-26(31)19-14-12-16-21-27(22-23-28)20-15-10-8-9-13-18-25(29)30/h28H,2-24H2,1H3,(H,29,30).
What are the key properties of 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid?
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid has a molecular weight of 457.70 g/mol, XLogP of 5.95, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid is sourced from PubChem (CID 175221133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).