2-methyl-2-(methylamino)-4-octoxypentanoic acid

C15H31NO3 — CID 64709002

IUPAC2-methyl-2-(methylamino)-4-octoxypentanoic acid
SMILESCCCCCCCCOC(C)CC(C)(NC)C(=O)O
InChIInChI=1S/C15H31NO3/c1-5-6-7-8-9-10-11-19-13(2)12-15(3,16-4)14(17)18/h13,16H,5-12H2,1-4H3,(H,17,18)
InChIKeyISABKIWHQVFWCT-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.20
Rot. Bonds12

About 2-methyl-2-(methylamino)-4-octoxypentanoic acid

2-methyl-2-(methylamino)-4-octoxypentanoic acid (PubChem CID 64709002) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-octoxypentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-octoxypentanoic acid
PubChem CID64709002
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name2-methyl-2-(methylamino)-4-octoxypentanoic acid
SMILESCCCCCCCCOC(C)CC(C)(NC)C(=O)O
InChIInChI=1S/C15H31NO3/c1-5-6-7-8-9-10-11-19-13(2)12-15(3,16-4)14(17)18/h13,16H,5-12H2,1-4H3,(H,17,18)
InChIKeyISABKIWHQVFWCT-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.20
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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Related Compounds

4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64706677
2-methyl-2-(methylamino)-4-(2-propoxyethoxy)pentanoic acid
CID 64720044
4-butoxy-2-(ethylamino)-2-methylpentanoic acid
CID 64706482
2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
CID 102984383
4-(2-cyclobutylethoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 106204603
4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 82007441
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-methyl-2-(methylamino)-4-octoxypentanenitrile
CID 64728157
3-hexoxybutanoic acid
CID 43536148
ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
CID 82792603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-octoxypentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-octoxypentanoic acid (CID 64709002) is 2-methyl-2-(methylamino)-4-octoxypentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-octoxypentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-octoxypentanoic acid is CCCCCCCCOC(C)CC(C)(NC)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-octoxypentanoic acid?
The InChIKey is ISABKIWHQVFWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-5-6-7-8-9-10-11-19-13(2)12-15(3,16-4)14(17)18/h13,16H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-2-(methylamino)-4-octoxypentanoic acid?
2-methyl-2-(methylamino)-4-octoxypentanoic acid has a molecular weight of 273.42 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-octoxypentanoic acid is sourced from PubChem (CID 64709002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).