2-amino-9,10-dioxoundecanoic acid

C11H19NO4 — CID 123227009

IUPAC2-amino-9,10-dioxoundecanoic acid
SMILESCC(=O)C(=O)CCCCCCC(N)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(13)10(14)7-5-3-2-4-6-9(12)11(15)16/h9H,2-7,12H2,1H3,(H,15,16)
InChIKeyXOTWNCHGINTWKH-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.90
Rot. Bonds9

About 2-amino-9,10-dioxoundecanoic acid

2-amino-9,10-dioxoundecanoic acid (PubChem CID 123227009) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-9,10-dioxoundecanoic acid.

Molecular Properties

Compound Name2-amino-9,10-dioxoundecanoic acid
PubChem CID123227009
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-amino-9,10-dioxoundecanoic acid
SMILESCC(=O)C(=O)CCCCCCC(N)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(13)10(14)7-5-3-2-4-6-9(12)11(15)16/h9H,2-7,12H2,1H3,(H,15,16)
InChIKeyXOTWNCHGINTWKH-UHFFFAOYSA-N
XLogP0.90
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,8,9-trioxodecanoic acid
CID 59658358
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-9-(hydroxyamino)-8,9-dioxononanoic acid
CID 166001549
2-amino-9-methyl-8-methylidenedec-9-enoic acid
CID 147476332
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640

Frequently Asked Questions

What is the IUPAC name of 2-amino-9,10-dioxoundecanoic acid?
The IUPAC name of 2-amino-9,10-dioxoundecanoic acid (CID 123227009) is 2-amino-9,10-dioxoundecanoic acid.
What is the SMILES notation for 2-amino-9,10-dioxoundecanoic acid?
The canonical SMILES for 2-amino-9,10-dioxoundecanoic acid is CC(=O)C(=O)CCCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-9,10-dioxoundecanoic acid?
The InChIKey is XOTWNCHGINTWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(13)10(14)7-5-3-2-4-6-9(12)11(15)16/h9H,2-7,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-9,10-dioxoundecanoic acid?
2-amino-9,10-dioxoundecanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9,10-dioxoundecanoic acid is sourced from PubChem (CID 123227009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).