9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid

C24H44N2O6 — CID 139798563

IUPAC9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C24H44N2O6/c27-21(15-9-3-1-5-11-17-23(29)30)25-19-13-7-8-14-20-26-22(28)16-10-4-2-6-12-18-24(31)32/h1-20H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeySZMUMFHRWNBWGA-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.41
Rot. Bonds23

About 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid

9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid (PubChem CID 139798563) has the molecular formula C24H44N2O6 and a molecular weight of 456.62 g/mol. Its IUPAC name is 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
PubChem CID139798563
Molecular FormulaC24H44N2O6
Molecular Weight456.62 g/mol
Exact Mass456.32
IUPAC Name9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C24H44N2O6/c27-21(15-9-3-1-5-11-17-23(29)30)25-19-13-7-8-14-20-26-22(28)16-10-4-2-6-12-18-24(31)32/h1-20H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeySZMUMFHRWNBWGA-UHFFFAOYSA-N
XLogP4.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
16-(butanoylamino)hexadecanoic acid
CID 118711043
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456

Frequently Asked Questions

What is the IUPAC name of 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid?
The IUPAC name of 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid (CID 139798563) is 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid.
What is the SMILES notation for 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid?
The canonical SMILES for 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid?
The InChIKey is SZMUMFHRWNBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O6/c27-21(15-9-3-1-5-11-17-23(29)30)25-19-13-7-8-14-20-26-22(28)16-10-4-2-6-12-18-24(31)32/h1-20H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid?
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid has a molecular weight of 456.62 g/mol, XLogP of 4.41, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid is sourced from PubChem (CID 139798563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).