1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one

C16H27NO — CID 11579685

IUPAC1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one
SMILESCCCCCC1=C(C(=O)CC)CC[C@H]2CCCN12
InChIInChI=1S/C16H27NO/c1-3-5-6-9-15-14(16(18)4-2)11-10-13-8-7-12-17(13)15/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyZZFIYNJCPLGGBV-CYBMUJFWSA-N
MW249.40 g/mol
LogP4.06
Rot. Bonds6

About 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one

1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one (PubChem CID 11579685) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one
PubChem CID11579685
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one
SMILESCCCCCC1=C(C(=O)CC)CC[C@H]2CCCN12
InChIInChI=1S/C16H27NO/c1-3-5-6-9-15-14(16(18)4-2)11-10-13-8-7-12-17(13)15/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyZZFIYNJCPLGGBV-CYBMUJFWSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one?
The IUPAC name of 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one (CID 11579685) is 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one.
What is the SMILES notation for 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one?
The canonical SMILES for 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one is CCCCCC1=C(C(=O)CC)CC[C@H]2CCCN12.
What is the InChIKey of 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one?
The InChIKey is ZZFIYNJCPLGGBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-5-6-9-15-14(16(18)4-2)11-10-13-8-7-12-17(13)15/h13H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one?
1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one has a molecular weight of 249.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one is sourced from PubChem (CID 11579685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).