8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid

C30H60N2O4 — CID 146447905

IUPAC8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O
InChIInChI=1S/C30H60N2O4/c1-3-5-6-7-10-15-21-28(4-2)36-30(35)23-17-12-9-14-19-26-32(27-20-24-31)25-18-13-8-11-16-22-29(33)34/h28H,3-27,31H2,1-2H3,(H,33,34)
InChIKeyJHXCCKUVMUONOG-UHFFFAOYSA-N
MW512.82 g/mol
LogP7.48
Rot. Bonds28

About 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid

8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid (PubChem CID 146447905) has the molecular formula C30H60N2O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
PubChem CID146447905
Molecular FormulaC30H60N2O4
Molecular Weight512.82 g/mol
Exact Mass512.46
IUPAC Name8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O
InChIInChI=1S/C30H60N2O4/c1-3-5-6-7-10-15-21-28(4-2)36-30(35)23-17-12-9-14-19-26-32(27-20-24-31)25-18-13-8-11-16-22-29(33)34/h28H,3-27,31H2,1-2H3,(H,33,34)
InChIKeyJHXCCKUVMUONOG-UHFFFAOYSA-N
XLogP7.48
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid with MolForge

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Related Compounds

nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
5-icosanoyloxyheptanoic acid
CID 138303172
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776

Frequently Asked Questions

What is the IUPAC name of 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The IUPAC name of 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid (CID 146447905) is 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid.
What is the SMILES notation for 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The canonical SMILES for 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The InChIKey is JHXCCKUVMUONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4/c1-3-5-6-7-10-15-21-28(4-2)36-30(35)23-17-12-9-14-19-26-32(27-20-24-31)25-18-13-8-11-16-22-29(33)34/h28H,3-27,31H2,1-2H3,(H,33,34).
What are the key properties of 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid has a molecular weight of 512.82 g/mol, XLogP of 7.48, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid is sourced from PubChem (CID 146447905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).