3-propan-2-yl-1,3-oxazepan-4-one

C8H15NO2 — CID 58345344

IUPAC3-propan-2-yl-1,3-oxazepan-4-one
SMILESCC(C)N1COCCCC1=O
InChIInChI=1S/C8H15NO2/c1-7(2)9-6-11-5-3-4-8(9)10/h7H,3-6H2,1-2H3
InChIKeyPTCQOPHXIZBQCS-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.99
Rot. Bonds1

About 3-propan-2-yl-1,3-oxazepan-4-one

3-propan-2-yl-1,3-oxazepan-4-one (PubChem CID 58345344) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-propan-2-yl-1,3-oxazepan-4-one.

Molecular Properties

Compound Name3-propan-2-yl-1,3-oxazepan-4-one
PubChem CID58345344
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-propan-2-yl-1,3-oxazepan-4-one
SMILESCC(C)N1COCCCC1=O
InChIInChI=1S/C8H15NO2/c1-7(2)9-6-11-5-3-4-8(9)10/h7H,3-6H2,1-2H3
InChIKeyPTCQOPHXIZBQCS-UHFFFAOYSA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,3-oxazepan-4-one?
The IUPAC name of 3-propan-2-yl-1,3-oxazepan-4-one (CID 58345344) is 3-propan-2-yl-1,3-oxazepan-4-one.
What is the SMILES notation for 3-propan-2-yl-1,3-oxazepan-4-one?
The canonical SMILES for 3-propan-2-yl-1,3-oxazepan-4-one is CC(C)N1COCCCC1=O.
What is the InChIKey of 3-propan-2-yl-1,3-oxazepan-4-one?
The InChIKey is PTCQOPHXIZBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)9-6-11-5-3-4-8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,3-oxazepan-4-one?
3-propan-2-yl-1,3-oxazepan-4-one has a molecular weight of 157.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,3-oxazepan-4-one is sourced from PubChem (CID 58345344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).