3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one

C12H23NO3 — CID 104679544

IUPAC3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one
SMILESCC(C)OCC(O)CC1CCCCNC1=O
InChIInChI=1S/C12H23NO3/c1-9(2)16-8-11(14)7-10-5-3-4-6-13-12(10)15/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyRGYAQRISARRHET-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.08
Rot. Bonds5

About 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one

3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one (PubChem CID 104679544) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one
PubChem CID104679544
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one
SMILESCC(C)OCC(O)CC1CCCCNC1=O
InChIInChI=1S/C12H23NO3/c1-9(2)16-8-11(14)7-10-5-3-4-6-13-12(10)15/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyRGYAQRISARRHET-UHFFFAOYSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one?
The IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one (CID 104679544) is 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one.
What is the SMILES notation for 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one?
The canonical SMILES for 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one is CC(C)OCC(O)CC1CCCCNC1=O.
What is the InChIKey of 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one?
The InChIKey is RGYAQRISARRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)16-8-11(14)7-10-5-3-4-6-13-12(10)15/h9-11,14H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one?
3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one has a molecular weight of 229.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-propan-2-yloxypropyl)azepan-2-one is sourced from PubChem (CID 104679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).