2-amino-8-methyl-6,7-dioxonon-8-enoic acid

C10H15NO4 — CID 58271873

IUPAC2-amino-8-methyl-6,7-dioxonon-8-enoic acid
SMILESC=C(C)C(=O)C(=O)CCCC(N)C(=O)O
InChIInChI=1S/C10H15NO4/c1-6(2)9(13)8(12)5-3-4-7(11)10(14)15/h7H,1,3-5,11H2,2H3,(H,14,15)
InChIKeyYIIYVGXJXVGUBZ-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.28
Rot. Bonds7

About 2-amino-8-methyl-6,7-dioxonon-8-enoic acid

2-amino-8-methyl-6,7-dioxonon-8-enoic acid (PubChem CID 58271873) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-amino-8-methyl-6,7-dioxonon-8-enoic acid.

Molecular Properties

Compound Name2-amino-8-methyl-6,7-dioxonon-8-enoic acid
PubChem CID58271873
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-amino-8-methyl-6,7-dioxonon-8-enoic acid
SMILESC=C(C)C(=O)C(=O)CCCC(N)C(=O)O
InChIInChI=1S/C10H15NO4/c1-6(2)9(13)8(12)5-3-4-7(11)10(14)15/h7H,1,3-5,11H2,2H3,(H,14,15)
InChIKeyYIIYVGXJXVGUBZ-UHFFFAOYSA-N
XLogP0.28
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,8,9-trioxodecanoic acid
CID 59658358
2-amino-9-methyl-8-methylidenedec-9-enoic acid
CID 147476332
2-amino-9,10-dioxoundecanoic acid
CID 123227009
2,6-diaminohexanoic acid;2-methylprop-2-enoic acid
CID 118275559
(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
2-aminoundecanoic acid;2-methylprop-2-enamide
CID 157268001
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-methyl-6,7-dioxonon-8-enoic acid?
The IUPAC name of 2-amino-8-methyl-6,7-dioxonon-8-enoic acid (CID 58271873) is 2-amino-8-methyl-6,7-dioxonon-8-enoic acid.
What is the SMILES notation for 2-amino-8-methyl-6,7-dioxonon-8-enoic acid?
The canonical SMILES for 2-amino-8-methyl-6,7-dioxonon-8-enoic acid is C=C(C)C(=O)C(=O)CCCC(N)C(=O)O.
What is the InChIKey of 2-amino-8-methyl-6,7-dioxonon-8-enoic acid?
The InChIKey is YIIYVGXJXVGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6(2)9(13)8(12)5-3-4-7(11)10(14)15/h7H,1,3-5,11H2,2H3,(H,14,15).
What are the key properties of 2-amino-8-methyl-6,7-dioxonon-8-enoic acid?
2-amino-8-methyl-6,7-dioxonon-8-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-methyl-6,7-dioxonon-8-enoic acid is sourced from PubChem (CID 58271873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).