(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one

C16H25NO — CID 10490740

IUPAC(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one
SMILESCCCCCC/C=C1\CC(C)=C2CCC(=O)N2C1
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-14-11-13(2)15-9-10-16(18)17(15)12-14/h8H,3-7,9-12H2,1-2H3/b14-8+
InChIKeyIPPMQMRXLBUWGV-RIYZIHGNSA-N
MW247.38 g/mol
LogP4.18
Rot. Bonds5

About (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one

(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one (PubChem CID 10490740) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one
PubChem CID10490740
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one
SMILESCCCCCC/C=C1\CC(C)=C2CCC(=O)N2C1
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-14-11-13(2)15-9-10-16(18)17(15)12-14/h8H,3-7,9-12H2,1-2H3/b14-8+
InChIKeyIPPMQMRXLBUWGV-RIYZIHGNSA-N
XLogP4.18
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 ≤ 54.18
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-methyl-1,2,5,7-tetrahydroindolizin-3-one?
The IUPAC name of (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one (CID 10490740) is (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one.
What is the SMILES notation for (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one?
The canonical SMILES for (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one is CCCCCC/C=C1\CC(C)=C2CCC(=O)N2C1.
What is the InChIKey of (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one?
The InChIKey is IPPMQMRXLBUWGV-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/h8H,3-7,9-12H2,1-2H3/b14-8+.
What are the key properties of (6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one?
(6E)-6-heptylidene-8-methyl-1,2,5,7-tetrahydroindolizin-3-one has a molecular weight of 247.38 g/mol, XLogP of 4.18, 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-methyl-1,2,5,7-tetrahydroindolizin-3-one is sourced from PubChem (CID 10490740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).