(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one

C15H25NO — CID 135057057

IUPAC(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one
SMILESCCCCCCC1=CC(=O)C[C@@]2(C)CCCN12
InChIInChI=1S/C15H25NO/c1-3-4-5-6-8-13-11-14(17)12-15(2)9-7-10-16(13)15/h11H,3-10,12H2,1-2H3/t15-/m1/s1
InChIKeyXMZGTLHILGELSX-OAHLLOKOSA-N
MW235.37 g/mol
LogP3.67
Rot. Bonds5

About (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one

(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one (PubChem CID 135057057) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one.

Molecular Properties

Compound Name(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one
PubChem CID135057057
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one
SMILESCCCCCCC1=CC(=O)C[C@@]2(C)CCCN12
InChIInChI=1S/C15H25NO/c1-3-4-5-6-8-13-11-14(17)12-15(2)9-7-10-16(13)15/h11H,3-10,12H2,1-2H3/t15-/m1/s1
InChIKeyXMZGTLHILGELSX-OAHLLOKOSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-pyrrolidino-2-cyclohexen-1-one
CID 137903
(8aS)-5-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 42605085
(8aR)-5-butyl-8a-(4-chlorobutyl)-1,2,3,8-tetrahydroindolizin-7-one
CID 134947710
(8aR)-5-cyclohexyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 135055521
(8aR)-5-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 135055986
(5R,6R)-6-ethyl-5-propyl-2,3,5,6-tetrahydro-1H-indolizin-7-one
CID 11171792
(1S,5aS,9aR)-1-methyl-2,3,5a,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 15686597
(1R,5aS,9aR)-1-methyl-2,3,5a,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 15686598
1-Heptyl-3,3a,4,5-tetrahydroindole-2,6-dione
CID 101841397
4,4-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 12280447
3-(2-Tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one
CID 67953152
3-(2-Tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 67953153

Frequently Asked Questions

What is the IUPAC name of (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one?
The IUPAC name of (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one (CID 135057057) is (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one.
What is the SMILES notation for (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one?
The canonical SMILES for (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one is CCCCCCC1=CC(=O)C[C@@]2(C)CCCN12.
What is the InChIKey of (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one?
The InChIKey is XMZGTLHILGELSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-4-5-6-8-13-11-14(17)12-15(2)9-7-10-16(13)15/h11H,3-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one?
(8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one has a molecular weight of 235.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-hexyl-8a-methyl-1,2,3,8-tetrahydroindolizin-7-one is sourced from PubChem (CID 135057057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).