(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C14H23NO — CID 101412077

IUPAC(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCCCCCCC1=CC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C14H23NO/c1-2-3-4-5-7-12-10-13-8-6-9-15(13)14(16)11-12/h11,13H,2-10H2,1H3/t13-/m0/s1
InChIKeyOTIBJHQPPJJNJQ-ZDUSSCGKSA-N
MW221.34 g/mol
LogP3.28
Rot. Bonds5

About (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 101412077) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID101412077
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCCCCCCC1=CC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C14H23NO/c1-2-3-4-5-7-12-10-13-8-6-9-15(13)14(16)11-12/h11,13H,2-10H2,1H3/t13-/m0/s1
InChIKeyOTIBJHQPPJJNJQ-ZDUSSCGKSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 101412077) is (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CCCCCCC1=CC(=O)N2CCC[C@H]2C1.
What is the InChIKey of (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is OTIBJHQPPJJNJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO/c1-2-3-4-5-7-12-10-13-8-6-9-15(13)14(16)11-12/h11,13H,2-10H2,1H3/t13-/m0/s1.
What are the key properties of (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 221.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 101412077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).