5,5,7-trimethyl-1,4-oxazocan-3-one

C9H17NO2 — CID 156710220

IUPAC5,5,7-trimethyl-1,4-oxazocan-3-one
SMILESCC1COCC(=O)NC(C)(C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-9(2,3)10-8(11)6-12-5-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyDIQGQOBXWAIZMM-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds

About 5,5,7-trimethyl-1,4-oxazocan-3-one

5,5,7-trimethyl-1,4-oxazocan-3-one (PubChem CID 156710220) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 5,5,7-trimethyl-1,4-oxazocan-3-one.

Molecular Properties

Compound Name5,5,7-trimethyl-1,4-oxazocan-3-one
PubChem CID156710220
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name5,5,7-trimethyl-1,4-oxazocan-3-one
SMILESCC1COCC(=O)NC(C)(C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-9(2,3)10-8(11)6-12-5-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyDIQGQOBXWAIZMM-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyl-1,4-oxazocan-3-one?
The IUPAC name of 5,5,7-trimethyl-1,4-oxazocan-3-one (CID 156710220) is 5,5,7-trimethyl-1,4-oxazocan-3-one.
What is the SMILES notation for 5,5,7-trimethyl-1,4-oxazocan-3-one?
The canonical SMILES for 5,5,7-trimethyl-1,4-oxazocan-3-one is CC1COCC(=O)NC(C)(C)C1.
What is the InChIKey of 5,5,7-trimethyl-1,4-oxazocan-3-one?
The InChIKey is DIQGQOBXWAIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-4-9(2,3)10-8(11)6-12-5-7/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 5,5,7-trimethyl-1,4-oxazocan-3-one?
5,5,7-trimethyl-1,4-oxazocan-3-one has a molecular weight of 171.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyl-1,4-oxazocan-3-one is sourced from PubChem (CID 156710220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).