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

C17H31NO2 — CID 91698501

IUPAC(3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCC(O)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C17H31NO2/c1-13(7-8-14(2)19)10-15-11-17(3,20)16-6-4-5-9-18(16)12-15/h10,13-14,16,19-20H,4-9,11-12H2,1-3H3/b15-10-
InChIKeyWZXRCUHDCBDHHT-GDNBJRDFSA-N
MW281.44 g/mol
LogP2.72
Rot. Bonds4

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

(3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (PubChem CID 91698501) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.

Molecular Properties

Compound Name(3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
PubChem CID91698501
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCC(O)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C17H31NO2/c1-13(7-8-14(2)19)10-15-11-17(3,20)16-6-4-5-9-18(16)12-15/h10,13-14,16,19-20H,4-9,11-12H2,1-3H3/b15-10-
InChIKeyWZXRCUHDCBDHHT-GDNBJRDFSA-N
XLogP2.72
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.72
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-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The IUPAC name of (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (CID 91698501) is (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.
What is the SMILES notation for (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The canonical SMILES for (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is CC(O)CCC(C)/C=C1\CN2CCCCC2C(C)(O)C1.
What is the InChIKey of (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The InChIKey is WZXRCUHDCBDHHT-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(7-8-14(2)19)10-15-11-17(3,20)16-6-4-5-9-18(16)12-15/h10,13-14,16,19-20H,4-9,11-12H2,1-3H3/b15-10-.
What are the key properties of (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
(3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol has a molecular weight of 281.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(5-hydroxy-2-methylhexylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is sourced from PubChem (CID 91698501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).