(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one

C12H21NO — CID 11019767

IUPAC(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one
SMILESCC[C@H]1/C=C/C[C@@H](C)C(=O)NCCC1
InChIInChI=1S/C12H21NO/c1-3-11-7-4-6-10(2)12(14)13-9-5-8-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14)/b7-4+/t10-,11+/m1/s1
InChIKeyIKYVWNUUQLDMKZ-CEIHKIRRSA-N
MW195.31 g/mol
LogP2.51
Rot. Bonds1

About (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one

(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one (PubChem CID 11019767) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one.

Molecular Properties

Compound Name(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one
PubChem CID11019767
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one
SMILESCC[C@H]1/C=C/C[C@@H](C)C(=O)NCCC1
InChIInChI=1S/C12H21NO/c1-3-11-7-4-6-10(2)12(14)13-9-5-8-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14)/b7-4+/t10-,11+/m1/s1
InChIKeyIKYVWNUUQLDMKZ-CEIHKIRRSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one?
The IUPAC name of (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one (CID 11019767) is (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one.
What is the SMILES notation for (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one?
The canonical SMILES for (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one is CC[C@H]1/C=C/C[C@@H](C)C(=O)NCCC1.
What is the InChIKey of (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one?
The InChIKey is IKYVWNUUQLDMKZ-CEIHKIRRSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-11-7-4-6-10(2)12(14)13-9-5-8-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14)/b7-4+/t10-,11+/m1/s1.
What are the key properties of (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one?
(5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one has a molecular weight of 195.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,9R)-5-ethyl-9-methyl-2,3,4,5,8,9-hexahydro-1H-azecin-10-one is sourced from PubChem (CID 11019767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).