2-[(dimethylamino)methyl]-4-methylhexanedioic acid

C10H19NO4 — CID 57117871

IUPAC2-[(dimethylamino)methyl]-4-methylhexanedioic acid
SMILESCC(CC(=O)O)CC(CN(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-7(5-9(12)13)4-8(10(14)15)6-11(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyCJOLIHLJPNGQEV-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.75
Rot. Bonds7

About 2-[(dimethylamino)methyl]-4-methylhexanedioic acid

2-[(dimethylamino)methyl]-4-methylhexanedioic acid (PubChem CID 57117871) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-methylhexanedioic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-methylhexanedioic acid
PubChem CID57117871
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-[(dimethylamino)methyl]-4-methylhexanedioic acid
SMILESCC(CC(=O)O)CC(CN(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-7(5-9(12)13)4-8(10(14)15)6-11(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyCJOLIHLJPNGQEV-UHFFFAOYSA-N
XLogP0.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-methylhexanedioic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-methylhexanedioic acid (CID 57117871) is 2-[(dimethylamino)methyl]-4-methylhexanedioic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-methylhexanedioic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-methylhexanedioic acid is CC(CC(=O)O)CC(CN(C)C)C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-methylhexanedioic acid?
The InChIKey is CJOLIHLJPNGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-7(5-9(12)13)4-8(10(14)15)6-11(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(dimethylamino)methyl]-4-methylhexanedioic acid?
2-[(dimethylamino)methyl]-4-methylhexanedioic acid has a molecular weight of 217.26 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-methylhexanedioic acid is sourced from PubChem (CID 57117871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).