1-(2-ethylhexyl)azepan-2-one

C14H27NO — CID 15001204

IUPAC1-(2-ethylhexyl)azepan-2-one
SMILESCCCCC(CC)CN1CCCCCC1=O
InChIInChI=1S/C14H27NO/c1-3-5-9-13(4-2)12-15-11-8-6-7-10-14(15)16/h13H,3-12H2,1-2H3
InChIKeyDAGITQUDHIUFNR-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-ethylhexyl)azepan-2-one

1-(2-ethylhexyl)azepan-2-one (PubChem CID 15001204) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(2-ethylhexyl)azepan-2-one.

Molecular Properties

Compound Name1-(2-ethylhexyl)azepan-2-one
PubChem CID15001204
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-(2-ethylhexyl)azepan-2-one
SMILESCCCCC(CC)CN1CCCCCC1=O
InChIInChI=1S/C14H27NO/c1-3-5-9-13(4-2)12-15-11-8-6-7-10-14(15)16/h13H,3-12H2,1-2H3
InChIKeyDAGITQUDHIUFNR-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)azepan-2-one?
The IUPAC name of 1-(2-ethylhexyl)azepan-2-one (CID 15001204) is 1-(2-ethylhexyl)azepan-2-one.
What is the SMILES notation for 1-(2-ethylhexyl)azepan-2-one?
The canonical SMILES for 1-(2-ethylhexyl)azepan-2-one is CCCCC(CC)CN1CCCCCC1=O.
What is the InChIKey of 1-(2-ethylhexyl)azepan-2-one?
The InChIKey is DAGITQUDHIUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-3-5-9-13(4-2)12-15-11-8-6-7-10-14(15)16/h13H,3-12H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)azepan-2-one?
1-(2-ethylhexyl)azepan-2-one has a molecular weight of 225.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)azepan-2-one is sourced from PubChem (CID 15001204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).