(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one

C12H19NO — CID 130466254

IUPAC(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one
SMILESC/C=C/1\C[C@H]2C(CC(C(=O)N2C1)C)C
InChIInChI=1S/C12H19NO/c1-4-10-6-11-8(2)5-9(3)12(14)13(11)7-10/h4,8-9,11H,5-7H2,1-3H3/b10-4+/t8?,9?,11-/m0/s1
InChIKeyNNVZKMMCCPYXGP-GWVRQXOPSA-N
MW193.28 g/mol
LogP1.80
Rot. Bonds

About (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one

(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one (PubChem CID 130466254) has the molecular formula C12H19NO and a molecular weight of 193.28 g/mol. Its IUPAC name is (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one
PubChem CID130466254
Molecular FormulaC12H19NO
Molecular Weight193.28 g/mol
Exact Mass193.15
IUPAC Name(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one
SMILESC/C=C/1\C[C@H]2C(CC(C(=O)N2C1)C)C
InChIInChI=1S/C12H19NO/c1-4-10-6-11-8(2)5-9(3)12(14)13(11)7-10/h4,8-9,11H,5-7H2,1-3H3/b10-4+/t8?,9?,11-/m0/s1
InChIKeyNNVZKMMCCPYXGP-GWVRQXOPSA-N
XLogP1.80
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity282

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one (CID 130466254) is (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one is C/C=C/1\C[C@H]2C(CC(C(=O)N2C1)C)C.
What is the InChIKey of (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is NNVZKMMCCPYXGP-GWVRQXOPSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-10-6-11-8(2)5-9(3)12(14)13(11)7-10/h4,8-9,11H,5-7H2,1-3H3/b10-4+/t8?,9?,11-/m0/s1.
What are the key properties of (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one?
(2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 193.28 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8aS)-2-ethylidene-6,8-dimethyl-1,3,6,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 130466254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).