1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one

C15H27NO2 — CID 103134329

IUPAC1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1CCC(C)O1
InChIInChI=1S/C15H27NO2/c1-12(17)10-14-6-4-3-5-9-16(14)11-15-8-7-13(2)18-15/h13-15H,3-11H2,1-2H3
InChIKeyHYKRYXZDGHHUNW-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.78
Rot. Bonds4

About 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one

1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one (PubChem CID 103134329) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one
PubChem CID103134329
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1CCC(C)O1
InChIInChI=1S/C15H27NO2/c1-12(17)10-14-6-4-3-5-9-16(14)11-15-8-7-13(2)18-15/h13-15H,3-11H2,1-2H3
InChIKeyHYKRYXZDGHHUNW-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one (CID 103134329) is 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CC1CCC(C)O1.
What is the InChIKey of 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is HYKRYXZDGHHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(17)10-14-6-4-3-5-9-16(14)11-15-8-7-13(2)18-15/h13-15H,3-11H2,1-2H3.
What are the key properties of 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 253.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyloxolan-2-yl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 103134329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).