3-imino-2,2-dimethyloctanedioic acid

C10H17NO4 — CID 175210216

IUPAC3-imino-2,2-dimethyloctanedioic acid
SMILES[H]/N=C(\CCCCC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-10(2,9(14)15)7(11)5-3-4-6-8(12)13/h11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b11-7+
InChIKeyQQTIYFFIPNFMAK-YRNVUSSQSA-N
MW215.25 g/mol
LogP1.76
Rot. Bonds7

About 3-imino-2,2-dimethyloctanedioic acid

3-imino-2,2-dimethyloctanedioic acid (PubChem CID 175210216) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-imino-2,2-dimethyloctanedioic acid.

Molecular Properties

Compound Name3-imino-2,2-dimethyloctanedioic acid
PubChem CID175210216
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-imino-2,2-dimethyloctanedioic acid
SMILES[H]/N=C(\CCCCC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-10(2,9(14)15)7(11)5-3-4-6-8(12)13/h11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b11-7+
InChIKeyQQTIYFFIPNFMAK-YRNVUSSQSA-N
XLogP1.76
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2,2-dimethyloctanedioic acid?
The IUPAC name of 3-imino-2,2-dimethyloctanedioic acid (CID 175210216) is 3-imino-2,2-dimethyloctanedioic acid.
What is the SMILES notation for 3-imino-2,2-dimethyloctanedioic acid?
The canonical SMILES for 3-imino-2,2-dimethyloctanedioic acid is [H]/N=C(\CCCCC(=O)O)C(C)(C)C(=O)O.
What is the InChIKey of 3-imino-2,2-dimethyloctanedioic acid?
The InChIKey is QQTIYFFIPNFMAK-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,9(14)15)7(11)5-3-4-6-8(12)13/h11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b11-7+.
What are the key properties of 3-imino-2,2-dimethyloctanedioic acid?
3-imino-2,2-dimethyloctanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2,2-dimethyloctanedioic acid is sourced from PubChem (CID 175210216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).