4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one

C12H23NO3 — CID 122498322

IUPAC4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one
SMILESCC(COC(C)C)CN1CCOC(=O)CC1
InChIInChI=1S/C12H23NO3/c1-10(2)16-9-11(3)8-13-5-4-12(14)15-7-6-13/h10-11H,4-9H2,1-3H3
InChIKeyZPXRWVRDFWFEPS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.30
Rot. Bonds5

About 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one

4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one (PubChem CID 122498322) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one.

Molecular Properties

Compound Name4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one
PubChem CID122498322
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one
SMILESCC(COC(C)C)CN1CCOC(=O)CC1
InChIInChI=1S/C12H23NO3/c1-10(2)16-9-11(3)8-13-5-4-12(14)15-7-6-13/h10-11H,4-9H2,1-3H3
InChIKeyZPXRWVRDFWFEPS-UHFFFAOYSA-N
XLogP1.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one?
The IUPAC name of 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one (CID 122498322) is 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one.
What is the SMILES notation for 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one?
The canonical SMILES for 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one is CC(COC(C)C)CN1CCOC(=O)CC1.
What is the InChIKey of 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one?
The InChIKey is ZPXRWVRDFWFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)16-9-11(3)8-13-5-4-12(14)15-7-6-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one?
4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one has a molecular weight of 229.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-propan-2-yloxypropyl)-1,4-oxazepan-7-one is sourced from PubChem (CID 122498322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).