2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one

C14H27NO2 — CID 153310408

IUPAC2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one
SMILESCC(C)C1OCCC(=O)N(C(C)C)C1C(C)C
InChIInChI=1S/C14H27NO2/c1-9(2)13-14(10(3)4)17-8-7-12(16)15(13)11(5)6/h9-11,13-14H,7-8H2,1-6H3
InChIKeyCAJWXGMDBHXLCL-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.69
Rot. Bonds3

About 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one

2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one (PubChem CID 153310408) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one
PubChem CID153310408
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one
SMILESCC(C)C1OCCC(=O)N(C(C)C)C1C(C)C
InChIInChI=1S/C14H27NO2/c1-9(2)13-14(10(3)4)17-8-7-12(16)15(13)11(5)6/h9-11,13-14H,7-8H2,1-6H3
InChIKeyCAJWXGMDBHXLCL-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one?
The IUPAC name of 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one (CID 153310408) is 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one.
What is the SMILES notation for 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one?
The canonical SMILES for 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one is CC(C)C1OCCC(=O)N(C(C)C)C1C(C)C.
What is the InChIKey of 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one?
The InChIKey is CAJWXGMDBHXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-9(2)13-14(10(3)4)17-8-7-12(16)15(13)11(5)6/h9-11,13-14H,7-8H2,1-6H3.
What are the key properties of 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one?
2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one has a molecular weight of 241.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tri(propan-2-yl)-1,4-oxazepan-5-one is sourced from PubChem (CID 153310408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).