4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline

C12H21N — CID 91048229

IUPAC4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline
SMILESC=C1CCCC2C(CC)CCNC12
InChIInChI=1S/C12H21N/c1-3-10-7-8-13-12-9(2)5-4-6-11(10)12/h10-13H,2-8H2,1H3
InChIKeyWECMEKVWFUYJIF-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.73
Rot. Bonds1

About 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline

4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline (PubChem CID 91048229) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline.

Molecular Properties

Compound Name4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline
PubChem CID91048229
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline
SMILESC=C1CCCC2C(CC)CCNC12
InChIInChI=1S/C12H21N/c1-3-10-7-8-13-12-9(2)5-4-6-11(10)12/h10-13H,2-8H2,1H3
InChIKeyWECMEKVWFUYJIF-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline?
The IUPAC name of 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline (CID 91048229) is 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline.
What is the SMILES notation for 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline?
The canonical SMILES for 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline is C=C1CCCC2C(CC)CCNC12.
What is the InChIKey of 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline?
The InChIKey is WECMEKVWFUYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-10-7-8-13-12-9(2)5-4-6-11(10)12/h10-13H,2-8H2,1H3.
What are the key properties of 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline?
4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline has a molecular weight of 179.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline is sourced from PubChem (CID 91048229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).