(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline

C11H17N — CID 90296464

IUPAC(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline
SMILESC/C=C1\CCCC2CCN=CC12
InChIInChI=1S/C11H17N/c1-2-9-4-3-5-10-6-7-12-8-11(9)10/h2,8,10-11H,3-7H2,1H3/b9-2+
InChIKeyYPSLRBUUKQLCDJ-XNWCZRBMSA-N
MW163.26 g/mol
LogP2.82
Rot. Bonds

About (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline

(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline (PubChem CID 90296464) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline.

Molecular Properties

Compound Name(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline
PubChem CID90296464
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline
SMILESC/C=C1\CCCC2CCN=CC12
InChIInChI=1S/C11H17N/c1-2-9-4-3-5-10-6-7-12-8-11(9)10/h2,8,10-11H,3-7H2,1H3/b9-2+
InChIKeyYPSLRBUUKQLCDJ-XNWCZRBMSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.82
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 (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline?
The IUPAC name of (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline (CID 90296464) is (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline.
What is the SMILES notation for (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline?
The canonical SMILES for (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline is C/C=C1\CCCC2CCN=CC12.
What is the InChIKey of (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline?
The InChIKey is YPSLRBUUKQLCDJ-XNWCZRBMSA-N. The full InChI is InChI=1S/C11H17N/c1-2-9-4-3-5-10-6-7-12-8-11(9)10/h2,8,10-11H,3-7H2,1H3/b9-2+.
What are the key properties of (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline?
(8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline has a molecular weight of 163.26 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-ethylidene-4,4a,5,6,7,8a-hexahydro-3H-isoquinoline is sourced from PubChem (CID 90296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).