8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid

C28H55NO6 — CID 176894869

IUPAC8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)O)CC(O)CO
InChIInChI=1S/C28H55NO6/c1-2-3-4-5-6-7-8-12-18-23-35-28(34)20-15-13-17-22-29(24-26(31)25-30)21-16-11-9-10-14-19-27(32)33/h26,30-31H,2-25H2,1H3,(H,32,33)
InChIKeyDMFTZLNFXGXPSV-UHFFFAOYSA-N
MW501.75 g/mol
LogP5.70
Rot. Bonds27

About 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid

8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid (PubChem CID 176894869) has the molecular formula C28H55NO6 and a molecular weight of 501.75 g/mol. Its IUPAC name is 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
PubChem CID176894869
Molecular FormulaC28H55NO6
Molecular Weight501.75 g/mol
Exact Mass501.40
IUPAC Name8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)O)CC(O)CO
InChIInChI=1S/C28H55NO6/c1-2-3-4-5-6-7-8-12-18-23-35-28(34)20-15-13-17-22-29(24-26(31)25-30)21-16-11-9-10-14-19-27(32)33/h26,30-31H,2-25H2,1H3,(H,32,33)
InChIKeyDMFTZLNFXGXPSV-UHFFFAOYSA-N
XLogP5.70
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
CID 158538063
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid?
The IUPAC name of 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid (CID 176894869) is 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid.
What is the SMILES notation for 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid?
The canonical SMILES for 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)O)CC(O)CO.
What is the InChIKey of 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid?
The InChIKey is DMFTZLNFXGXPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO6/c1-2-3-4-5-6-7-8-12-18-23-35-28(34)20-15-13-17-22-29(24-26(31)25-30)21-16-11-9-10-14-19-27(32)33/h26,30-31H,2-25H2,1H3,(H,32,33).
What are the key properties of 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid?
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid has a molecular weight of 501.75 g/mol, XLogP of 5.70, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid is sourced from PubChem (CID 176894869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).