2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C19H27NO2 — CID 101438001

About 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 101438001) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 101438001
• Molecular Formula: C19H27NO2
• Molecular Weight: 301.43 g/mol
• Exact Mass: 301.20
• IUPAC Name: 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\[N+](=O)[O-])C(C)(C)CCC1
• InChI: InChI=1S/C19H27NO2/c1-15(8-6-9-16(2)14-20(21)22)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14-
• InChIKey: UUEMERVQDQZQRQ-XFYACQKRSA-N
• XLogP: 5.75
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.43
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 101438001) is 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C\[N+](=O)[O-])C(C)(C)CCC1.

What is the InChIKey of 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

The InChIKey is UUEMERVQDQZQRQ-XFYACQKRSA-N. The full InChI is InChI=1S/C19H27NO2/c1-15(8-6-9-16(2)14-20(21)22)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14-.

What are the key properties of 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?

2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 301.43 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7Z)-3,7-dimethyl-8-nitroocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 101438001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).