4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C16H26N2 — CID 123287389

IUPAC4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC=CC=CC=C(C)CN1CCNC2CCCCC21
InChIInChI=1S/C16H26N2/c1-3-4-5-8-14(2)13-18-12-11-17-15-9-6-7-10-16(15)18/h3-5,8,15-17H,1,6-7,9-13H2,2H3
InChIKeyCDMIVGGDUDOXGN-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.89
Rot. Bonds4

About 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 123287389) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID123287389
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESC=CC=CC=C(C)CN1CCNC2CCCCC21
InChIInChI=1S/C16H26N2/c1-3-4-5-8-14(2)13-18-12-11-17-15-9-6-7-10-16(15)18/h3-5,8,15-17H,1,6-7,9-13H2,2H3
InChIKeyCDMIVGGDUDOXGN-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 123287389) is 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is C=CC=CC=C(C)CN1CCNC2CCCCC21.
What is the InChIKey of 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is CDMIVGGDUDOXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-4-5-8-14(2)13-18-12-11-17-15-9-6-7-10-16(15)18/h3-5,8,15-17H,1,6-7,9-13H2,2H3.
What are the key properties of 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 246.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylhepta-2,4,6-trienyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 123287389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).