(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one

C16H25NO — CID 10848111

IUPAC(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
SMILESC=C1C/C(=C\CCCCCC)CN2C(=O)CCC12
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-14-11-13(2)15-9-10-16(18)17(15)12-14/h8,15H,2-7,9-12H2,1H3/b14-8+
InChIKeyXLZVHCBZYBMLCB-RIYZIHGNSA-N
MW247.38 g/mol
LogP3.83
Rot. Bonds5

About (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one

(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one (PubChem CID 10848111) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
PubChem CID10848111
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
SMILESC=C1C/C(=C\CCCCCC)CN2C(=O)CCC12
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-14-11-13(2)15-9-10-16(18)17(15)12-14/h8,15H,2-7,9-12H2,1H3/b14-8+
InChIKeyXLZVHCBZYBMLCB-RIYZIHGNSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The IUPAC name of (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one (CID 10848111) is (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one.
What is the SMILES notation for (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The canonical SMILES for (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one is C=C1C/C(=C\CCCCCC)CN2C(=O)CCC12.
What is the InChIKey of (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The InChIKey is XLZVHCBZYBMLCB-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-4-5-6-7-8-14-11-13(2)15-9-10-16(18)17(15)12-14/h8,15H,2-7,9-12H2,1H3/b14-8+.
What are the key properties of (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
(6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one has a molecular weight of 247.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-heptylidene-8-methylidene-1,2,5,8a-tetrahydroindolizin-3-one is sourced from PubChem (CID 10848111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).