(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one

C11H17NO — CID 57457967

IUPAC(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESCC/C=C1/C[C@H]2CC(=O)CCN2C1
InChIInChI=1S/C11H17NO/c1-2-3-9-6-10-7-11(13)4-5-12(10)8-9/h3,10H,2,4-8H2,1H3/b9-3-/t10-/m0/s1
InChIKeyXCPUSAZHUFXQSX-BNFOFFDWSA-N
MW179.26 g/mol
LogP1.76
Rot. Bonds1

About (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one

(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one (PubChem CID 57457967) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one.

Molecular Properties

Compound Name(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
PubChem CID57457967
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESCC/C=C1/C[C@H]2CC(=O)CCN2C1
InChIInChI=1S/C11H17NO/c1-2-3-9-6-10-7-11(13)4-5-12(10)8-9/h3,10H,2,4-8H2,1H3/b9-3-/t10-/m0/s1
InChIKeyXCPUSAZHUFXQSX-BNFOFFDWSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The IUPAC name of (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one (CID 57457967) is (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one.
What is the SMILES notation for (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The canonical SMILES for (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one is CC/C=C1/C[C@H]2CC(=O)CCN2C1.
What is the InChIKey of (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The InChIKey is XCPUSAZHUFXQSX-BNFOFFDWSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-9-6-10-7-11(13)4-5-12(10)8-9/h3,10H,2,4-8H2,1H3/b9-3-/t10-/m0/s1.
What are the key properties of (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one has a molecular weight of 179.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one is sourced from PubChem (CID 57457967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).