2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one

C11H17NO — CID 132538717

IUPAC2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC(C)=C1CC2CCCCN2C1=O
InChIInChI=1S/C11H17NO/c1-8(2)10-7-9-5-3-4-6-12(9)11(10)13/h9H,3-7H2,1-2H3
InChIKeyCOMQPEKLOVDWID-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.11
Rot. Bonds

About 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one

2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 132538717) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID132538717
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC(C)=C1CC2CCCCN2C1=O
InChIInChI=1S/C11H17NO/c1-8(2)10-7-9-5-3-4-6-12(9)11(10)13/h9H,3-7H2,1-2H3
InChIKeyCOMQPEKLOVDWID-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 132538717) is 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one is CC(C)=C1CC2CCCCN2C1=O.
What is the InChIKey of 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is COMQPEKLOVDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(2)10-7-9-5-3-4-6-12(9)11(10)13/h9H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 179.26 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 132538717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).