(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

C20H37NO2 — CID 91727359

IUPAC(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCCC(O)C(C)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C20H37NO2/c1-5-18(22)16(3)10-9-15(2)12-17-13-20(4,23)19-8-6-7-11-21(19)14-17/h12,15-16,18-19,22-23H,5-11,13-14H2,1-4H3/b17-12-
InChIKeyRVVDIYDKGXEHCW-ATVHPVEESA-N
MW323.52 g/mol
LogP3.75
Rot. Bonds6

About (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (PubChem CID 91727359) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.

Molecular Properties

Compound Name(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
PubChem CID91727359
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCCC(O)C(C)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C20H37NO2/c1-5-18(22)16(3)10-9-15(2)12-17-13-20(4,23)19-8-6-7-11-21(19)14-17/h12,15-16,18-19,22-23H,5-11,13-14H2,1-4H3/b17-12-
InChIKeyRVVDIYDKGXEHCW-ATVHPVEESA-N
XLogP3.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The IUPAC name of (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (CID 91727359) is (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.
What is the SMILES notation for (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The canonical SMILES for (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is CCC(O)C(C)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1.
What is the InChIKey of (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The InChIKey is RVVDIYDKGXEHCW-ATVHPVEESA-N. The full InChI is InChI=1S/C20H37NO2/c1-5-18(22)16(3)10-9-15(2)12-17-13-20(4,23)19-8-6-7-11-21(19)14-17/h12,15-16,18-19,22-23H,5-11,13-14H2,1-4H3/b17-12-.
What are the key properties of (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
(3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol has a molecular weight of 323.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6-hydroxy-2,5-dimethyloctylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is sourced from PubChem (CID 91727359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).