3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one

C24H46N2O2 — CID 158174254

IUPAC3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one
SMILESCCC(CC)CC1CCCCC(=O)N1.CCC(CC)CC1CCCCNC1=O
InChIInChI=1S/2C12H23NO/c1-3-10(4-2)9-11-7-5-6-8-13-12(11)14;1-3-10(4-2)9-11-7-5-6-8-12(14)13-11/h2*10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyFXUVZEVAJKVWOS-UHFFFAOYSA-N
MW394.64 g/mol
LogP5.60
Rot. Bonds8

About 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one

3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one (PubChem CID 158174254) has the molecular formula C24H46N2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one.

Molecular Properties

Compound Name3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one
PubChem CID158174254
Molecular FormulaC24H46N2O2
Molecular Weight394.64 g/mol
Exact Mass394.36
IUPAC Name3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one
SMILESCCC(CC)CC1CCCCC(=O)N1.CCC(CC)CC1CCCCNC1=O
InChIInChI=1S/2C12H23NO/c1-3-10(4-2)9-11-7-5-6-8-13-12(11)14;1-3-10(4-2)9-11-7-5-6-8-12(14)13-11/h2*10-11H,3-9H2,1-2H3,(H,13,14)
InChIKeyFXUVZEVAJKVWOS-UHFFFAOYSA-N
XLogP5.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one?
The IUPAC name of 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one (CID 158174254) is 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one.
What is the SMILES notation for 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one?
The canonical SMILES for 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one is CCC(CC)CC1CCCCC(=O)N1.CCC(CC)CC1CCCCNC1=O.
What is the InChIKey of 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one?
The InChIKey is FXUVZEVAJKVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H23NO/c1-3-10(4-2)9-11-7-5-6-8-13-12(11)14;1-3-10(4-2)9-11-7-5-6-8-12(14)13-11/h2*10-11H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one?
3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one has a molecular weight of 394.64 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one is sourced from PubChem (CID 158174254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).