1-[1-(2-ethylhexoxy)ethyl]azepan-2-one

C16H31NO2 — CID 90307995

IUPAC1-[1-(2-ethylhexoxy)ethyl]azepan-2-one
SMILESCCCCC(CC)COC(C)N1CCCCCC1=O
InChIInChI=1S/C16H31NO2/c1-4-6-10-15(5-2)13-19-14(3)17-12-9-7-8-11-16(17)18/h14-15H,4-13H2,1-3H3
InChIKeyBRWGAXNBMGJCCD-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.97
Rot. Bonds8

About 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one

1-[1-(2-ethylhexoxy)ethyl]azepan-2-one (PubChem CID 90307995) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[1-(2-ethylhexoxy)ethyl]azepan-2-one
PubChem CID90307995
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name1-[1-(2-ethylhexoxy)ethyl]azepan-2-one
SMILESCCCCC(CC)COC(C)N1CCCCCC1=O
InChIInChI=1S/C16H31NO2/c1-4-6-10-15(5-2)13-19-14(3)17-12-9-7-8-11-16(17)18/h14-15H,4-13H2,1-3H3
InChIKeyBRWGAXNBMGJCCD-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one?
The IUPAC name of 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one (CID 90307995) is 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one.
What is the SMILES notation for 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one?
The canonical SMILES for 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one is CCCCC(CC)COC(C)N1CCCCCC1=O.
What is the InChIKey of 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one?
The InChIKey is BRWGAXNBMGJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-4-6-10-15(5-2)13-19-14(3)17-12-9-7-8-11-16(17)18/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one?
1-[1-(2-ethylhexoxy)ethyl]azepan-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylhexoxy)ethyl]azepan-2-one is sourced from PubChem (CID 90307995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).