1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one

C14H25NO2 — CID 79560033

IUPAC1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1CCCO1
InChIInChI=1S/C14H25NO2/c1-12(16)10-13-6-3-2-4-8-15(13)11-14-7-5-9-17-14/h13-14H,2-11H2,1H3
InChIKeyHEUAHDXYTHQGGA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.39
Rot. Bonds4

About 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one

1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one (PubChem CID 79560033) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one
PubChem CID79560033
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1CCCO1
InChIInChI=1S/C14H25NO2/c1-12(16)10-13-6-3-2-4-8-15(13)11-14-7-5-9-17-14/h13-14H,2-11H2,1H3
InChIKeyHEUAHDXYTHQGGA-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one (CID 79560033) is 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CC1CCCO1.
What is the InChIKey of 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one?
The InChIKey is HEUAHDXYTHQGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-12(16)10-13-6-3-2-4-8-15(13)11-14-7-5-9-17-14/h13-14H,2-11H2,1H3.
What are the key properties of 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one?
1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one has a molecular weight of 239.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-2-ylmethyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).