4-propyl-1,4-oxazepan-7-one

C8H15NO2 — CID 66780385

IUPAC4-propyl-1,4-oxazepan-7-one
SMILESCCCN1CCOC(=O)CC1
InChIInChI=1S/C8H15NO2/c1-2-4-9-5-3-8(10)11-7-6-9/h2-7H2,1H3
InChIKeyQQRDJMSIEWESHD-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.65
Rot. Bonds2

About 4-propyl-1,4-oxazepan-7-one

4-propyl-1,4-oxazepan-7-one (PubChem CID 66780385) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-propyl-1,4-oxazepan-7-one.

Molecular Properties

Compound Name4-propyl-1,4-oxazepan-7-one
PubChem CID66780385
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-propyl-1,4-oxazepan-7-one
SMILESCCCN1CCOC(=O)CC1
InChIInChI=1S/C8H15NO2/c1-2-4-9-5-3-8(10)11-7-6-9/h2-7H2,1H3
InChIKeyQQRDJMSIEWESHD-UHFFFAOYSA-N
XLogP0.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,4-oxazepan-7-one?
The IUPAC name of 4-propyl-1,4-oxazepan-7-one (CID 66780385) is 4-propyl-1,4-oxazepan-7-one.
What is the SMILES notation for 4-propyl-1,4-oxazepan-7-one?
The canonical SMILES for 4-propyl-1,4-oxazepan-7-one is CCCN1CCOC(=O)CC1.
What is the InChIKey of 4-propyl-1,4-oxazepan-7-one?
The InChIKey is QQRDJMSIEWESHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-4-9-5-3-8(10)11-7-6-9/h2-7H2,1H3.
What are the key properties of 4-propyl-1,4-oxazepan-7-one?
4-propyl-1,4-oxazepan-7-one has a molecular weight of 157.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,4-oxazepan-7-one is sourced from PubChem (CID 66780385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).