3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid

C15H29NO3 — CID 64526350

IUPAC3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid
SMILESCOC(C)(C)CC(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,19-4)12-15(3,11-13(17)18)16-9-7-5-6-8-10-16/h5-12H2,1-4H3,(H,17,18)
InChIKeyGZEMUEZPEPKLDI-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.91
Rot. Bonds6

About 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid

3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid (PubChem CID 64526350) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid
PubChem CID64526350
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid
SMILESCOC(C)(C)CC(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,19-4)12-15(3,11-13(17)18)16-9-7-5-6-8-10-16/h5-12H2,1-4H3,(H,17,18)
InChIKeyGZEMUEZPEPKLDI-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid?
The IUPAC name of 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid (CID 64526350) is 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid is COC(C)(C)CC(C)(CC(=O)O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid?
The InChIKey is GZEMUEZPEPKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-14(2,19-4)12-15(3,11-13(17)18)16-9-7-5-6-8-10-16/h5-12H2,1-4H3,(H,17,18).
What are the key properties of 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid?
3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid has a molecular weight of 271.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid is sourced from PubChem (CID 64526350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).