2-methyl-6-pentan-3-yl-1,4-oxazepane

C11H23NO — CID 91198388

IUPAC2-methyl-6-pentan-3-yl-1,4-oxazepane
SMILESCCC(CC)C1CNCC(C)OC1
InChIInChI=1S/C11H23NO/c1-4-10(5-2)11-7-12-6-9(3)13-8-11/h9-12H,4-8H2,1-3H3
InChIKeyQSSBMZVRFIPELS-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.05
Rot. Bonds3

About 2-methyl-6-pentan-3-yl-1,4-oxazepane

2-methyl-6-pentan-3-yl-1,4-oxazepane (PubChem CID 91198388) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 2-methyl-6-pentan-3-yl-1,4-oxazepane.

Molecular Properties

Compound Name2-methyl-6-pentan-3-yl-1,4-oxazepane
PubChem CID91198388
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name2-methyl-6-pentan-3-yl-1,4-oxazepane
SMILESCCC(CC)C1CNCC(C)OC1
InChIInChI=1S/C11H23NO/c1-4-10(5-2)11-7-12-6-9(3)13-8-11/h9-12H,4-8H2,1-3H3
InChIKeyQSSBMZVRFIPELS-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pentan-3-yl-1,4-oxazepane?
The IUPAC name of 2-methyl-6-pentan-3-yl-1,4-oxazepane (CID 91198388) is 2-methyl-6-pentan-3-yl-1,4-oxazepane.
What is the SMILES notation for 2-methyl-6-pentan-3-yl-1,4-oxazepane?
The canonical SMILES for 2-methyl-6-pentan-3-yl-1,4-oxazepane is CCC(CC)C1CNCC(C)OC1.
What is the InChIKey of 2-methyl-6-pentan-3-yl-1,4-oxazepane?
The InChIKey is QSSBMZVRFIPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-4-10(5-2)11-7-12-6-9(3)13-8-11/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-methyl-6-pentan-3-yl-1,4-oxazepane?
2-methyl-6-pentan-3-yl-1,4-oxazepane has a molecular weight of 185.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pentan-3-yl-1,4-oxazepane is sourced from PubChem (CID 91198388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).