6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid

C13H27NO3 — CID 106714036

IUPAC6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid
SMILESCOCCCN(C)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-13(2,12(15)16)8-5-6-9-14(3)10-7-11-17-4/h5-11H2,1-4H3,(H,15,16)
InChIKeySOUXDSZWKYRWPW-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.24
Rot. Bonds10

About 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid

6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid (PubChem CID 106714036) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid
PubChem CID106714036
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid
SMILESCOCCCN(C)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-13(2,12(15)16)8-5-6-9-14(3)10-7-11-17-4/h5-11H2,1-4H3,(H,15,16)
InChIKeySOUXDSZWKYRWPW-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxypropyl(methyl)amino]-2,2-dimethylpropanoic acid
CID 63008833
6-[ethyl(methyl)amino]-2,2-dimethylhexanoic acid
CID 106713898
4-[3-methoxypropyl(methyl)amino]-2-methyl-2-(methylamino)butanoic acid
CID 63009891
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
6-[3-methoxypropyl(methyl)amino]-2-methyl-2-(propylamino)hexanamide
CID 63008631
5-[3-methoxypropyl(methyl)amino]-2-methyl-2-(methylamino)pentanamide
CID 63007906
2-(cyclopropylamino)-2-ethyl-5-[3-methoxypropyl(methyl)amino]pentanoic acid
CID 106806182
5-(2-methoxyethoxy)-2,2-dimethyl-5-oxopentanoic acid
CID 135339214
2,2-dimethyl-6-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid
CID 106713922
2,2-dimethyl-6-[methyl(3-methylbutan-2-yl)amino]hexanoic acid
CID 106713917
2,2-dimethyl-4-[methyl(4-methylpentyl)amino]butanoic acid
CID 115221210
N-(3-methoxypropyl)-N-methylpentan-1-amine
CID 143723134

Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid (CID 106714036) is 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid is COCCCN(C)CCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid?
The InChIKey is SOUXDSZWKYRWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-13(2,12(15)16)8-5-6-9-14(3)10-7-11-17-4/h5-11H2,1-4H3,(H,15,16).
What are the key properties of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid?
6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).