1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C13H21NO — CID 596468

IUPAC1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CCN(CC)C2CCCCC21
InChIInChI=1S/C13H21NO/c1-3-13(15)9-10-14(4-2)12-8-6-5-7-11(12)13/h1,11-12,15H,4-10H2,2H3
InChIKeyVKVXQXCILDLDKN-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.64
Rot. Bonds1

About 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 596468) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID596468
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CCN(CC)C2CCCCC21
InChIInChI=1S/C13H21NO/c1-3-13(15)9-10-14(4-2)12-8-6-5-7-11(12)13/h1,11-12,15H,4-10H2,2H3
InChIKeyVKVXQXCILDLDKN-UHFFFAOYSA-N
XLogP1.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 596468) is 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is C#CC1(O)CCN(CC)C2CCCCC21.
What is the InChIKey of 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is VKVXQXCILDLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-13(15)9-10-14(4-2)12-8-6-5-7-11(12)13/h1,11-12,15H,4-10H2,2H3.
What are the key properties of 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 207.32 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-ethynyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 596468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).