6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid

C22H43NO5 — CID 175430422

IUPAC6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
SMILESCCCCCCCCCCOC(=O)CCCN(CCO)CCCCCC(=O)O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-12-20-28-22(27)15-13-17-23(18-19-24)16-11-9-10-14-21(25)26/h24H,2-20H2,1H3,(H,25,26)
InChIKeyYZDFORQVSNDSPM-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.39
Rot. Bonds21

About 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid

6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid (PubChem CID 175430422) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
PubChem CID175430422
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
SMILESCCCCCCCCCCOC(=O)CCCN(CCO)CCCCCC(=O)O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-12-20-28-22(27)15-13-17-23(18-19-24)16-11-9-10-14-21(25)26/h24H,2-20H2,1H3,(H,25,26)
InChIKeyYZDFORQVSNDSPM-UHFFFAOYSA-N
XLogP4.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.39
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
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
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
8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 172782107

Frequently Asked Questions

What is the IUPAC name of 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid (CID 175430422) is 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid is CCCCCCCCCCOC(=O)CCCN(CCO)CCCCCC(=O)O.
What is the InChIKey of 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid?
The InChIKey is YZDFORQVSNDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-12-20-28-22(27)15-13-17-23(18-19-24)16-11-9-10-14-21(25)26/h24H,2-20H2,1H3,(H,25,26).
What are the key properties of 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid?
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid has a molecular weight of 401.59 g/mol, XLogP of 4.39, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid is sourced from PubChem (CID 175430422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).