3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid

C17H33NO2 — CID 114866800

IUPAC3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)(CC(C)C)N1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-14(2)11-17(12-15(3)4,13-16(19)20)18-9-7-5-6-8-10-18/h14-15H,5-13H2,1-4H3,(H,19,20)
InChIKeyHARGNBBEHKVVHW-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.17
Rot. Bonds7

About 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid

3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid (PubChem CID 114866800) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
PubChem CID114866800
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)(CC(C)C)N1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-14(2)11-17(12-15(3)4,13-16(19)20)18-9-7-5-6-8-10-18/h14-15H,5-13H2,1-4H3,(H,19,20)
InChIKeyHARGNBBEHKVVHW-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid?
The IUPAC name of 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid (CID 114866800) is 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid is CC(C)CC(CC(=O)O)(CC(C)C)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid?
The InChIKey is HARGNBBEHKVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-14(2)11-17(12-15(3)4,13-16(19)20)18-9-7-5-6-8-10-18/h14-15H,5-13H2,1-4H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid?
3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid has a molecular weight of 283.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 114866800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).