3-(azepan-1-yl)-3-methylhexanoic acid

C13H25NO2 — CID 64527906

IUPAC3-(azepan-1-yl)-3-methylhexanoic acid
SMILESCCCC(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-8-13(2,11-12(15)16)14-9-6-4-5-7-10-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyUXBDWMAZXVPYHR-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.90
Rot. Bonds5

About 3-(azepan-1-yl)-3-methylhexanoic acid

3-(azepan-1-yl)-3-methylhexanoic acid (PubChem CID 64527906) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-methylhexanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-methylhexanoic acid
PubChem CID64527906
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-(azepan-1-yl)-3-methylhexanoic acid
SMILESCCCC(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-8-13(2,11-12(15)16)14-9-6-4-5-7-10-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyUXBDWMAZXVPYHR-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.90
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)-3-methylhexanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-methylhexanoic acid (CID 64527906) is 3-(azepan-1-yl)-3-methylhexanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-methylhexanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-methylhexanoic acid is CCCC(C)(CC(=O)O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-methylhexanoic acid?
The InChIKey is UXBDWMAZXVPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-8-13(2,11-12(15)16)14-9-6-4-5-7-10-14/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 3-(azepan-1-yl)-3-methylhexanoic acid?
3-(azepan-1-yl)-3-methylhexanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-methylhexanoic acid is sourced from PubChem (CID 64527906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).