8-[4-hydroxybutyl(methyl)amino]octanoic acid

C13H27NO3 — CID 170273810

IUPAC8-[4-hydroxybutyl(methyl)amino]octanoic acid
SMILESCN(CCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C13H27NO3/c1-14(11-7-8-12-15)10-6-4-2-3-5-9-13(16)17/h15H,2-12H2,1H3,(H,16,17)
InChIKeyYJKQYPKRXAEWQJ-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.12
Rot. Bonds12

About 8-[4-hydroxybutyl(methyl)amino]octanoic acid

8-[4-hydroxybutyl(methyl)amino]octanoic acid (PubChem CID 170273810) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 8-[4-hydroxybutyl(methyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[4-hydroxybutyl(methyl)amino]octanoic acid
PubChem CID170273810
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name8-[4-hydroxybutyl(methyl)amino]octanoic acid
SMILESCN(CCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C13H27NO3/c1-14(11-7-8-12-15)10-6-4-2-3-5-9-13(16)17/h15H,2-12H2,1H3,(H,16,17)
InChIKeyYJKQYPKRXAEWQJ-UHFFFAOYSA-N
XLogP2.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
ethane;6-hydroxyhexanoic acid
CID 87459132
8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
31-hydroxyhentriacontanoic acid
CID 71339995
38-hydroxyoctatriacontanoic acid
CID 18981443
10-hydroxydecanoic acid
CID 138734563
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
N-methyl-N-propylhexan-1-amine;octadecanoic acid
CID 166652568
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795

Frequently Asked Questions

What is the IUPAC name of 8-[4-hydroxybutyl(methyl)amino]octanoic acid?
The IUPAC name of 8-[4-hydroxybutyl(methyl)amino]octanoic acid (CID 170273810) is 8-[4-hydroxybutyl(methyl)amino]octanoic acid.
What is the SMILES notation for 8-[4-hydroxybutyl(methyl)amino]octanoic acid?
The canonical SMILES for 8-[4-hydroxybutyl(methyl)amino]octanoic acid is CN(CCCCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[4-hydroxybutyl(methyl)amino]octanoic acid?
The InChIKey is YJKQYPKRXAEWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-14(11-7-8-12-15)10-6-4-2-3-5-9-13(16)17/h15H,2-12H2,1H3,(H,16,17).
What are the key properties of 8-[4-hydroxybutyl(methyl)amino]octanoic acid?
8-[4-hydroxybutyl(methyl)amino]octanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-hydroxybutyl(methyl)amino]octanoic acid is sourced from PubChem (CID 170273810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).