2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid

C13H27NO3 — CID 102984383

IUPAC2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
SMILESCCCC(C)OCCCCC(C)(NC)C(=O)O
InChIInChI=1S/C13H27NO3/c1-5-8-11(2)17-10-7-6-9-13(3,14-4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyZPHXFSIQHPRYMG-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.42
Rot. Bonds10

About 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid

2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid (PubChem CID 102984383) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
PubChem CID102984383
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
SMILESCCCC(C)OCCCCC(C)(NC)C(=O)O
InChIInChI=1S/C13H27NO3/c1-5-8-11(2)17-10-7-6-9-13(3,14-4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyZPHXFSIQHPRYMG-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid (CID 102984383) is 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid is CCCC(C)OCCCCC(C)(NC)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid?
The InChIKey is ZPHXFSIQHPRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-8-11(2)17-10-7-6-9-13(3,14-4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid?
2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid is sourced from PubChem (CID 102984383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).