ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C25H36N2O2 — CID 145086458

About ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 145086458) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• PubChem CID: 145086458
• Molecular Formula: C25H36N2O2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.28
• IUPAC Name: ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• SMILES: CC.COC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(n2ccnc2)CCC1C
• InChI: InChI=1S/C23H30N2O2.C2H6/c1-17(7-6-8-18(2)15-23(26)27-5)9-11-21-19(3)10-12-22(20(21)4)25-14-13-24-16-25;1-2/h6-9,11,13-16,19,22H,10,12H2,1-5H3;1-2H3/b8-6+,11-9+,17-7+,18-15-
• InChIKey: IPGXFRGULBLPDU-FVGNZADNSA-N
• XLogP: 6.37
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The IUPAC name of ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 145086458) is ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

What is the SMILES notation for ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The canonical SMILES for ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CC.COC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(n2ccnc2)CCC1C.

What is the InChIKey of ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The InChIKey is IPGXFRGULBLPDU-FVGNZADNSA-N. The full InChI is InChI=1S/C23H30N2O2.C2H6/c1-17(7-6-8-18(2)15-23(26)27-5)9-11-21-19(3)10-12-22(20(21)4)25-14-13-24-16-25;1-2/h6-9,11,13-16,19,22H,10,12H2,1-5H3;1-2H3/b8-6+,11-9+,17-7+,18-15-;.

What are the key properties of ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 396.58 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 145086458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).