3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid

C13H25NO4 — CID 113496760

IUPAC3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
SMILESCOCCCC(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLHLHDLUKQNMWDU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds8

About 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid

3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid (PubChem CID 113496760) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
PubChem CID113496760
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
SMILESCOCCCC(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLHLHDLUKQNMWDU-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
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 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid (CID 113496760) is 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid is COCCCC(=O)NC(CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The InChIKey is LHLHDLUKQNMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 113496760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).