2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C26H41NO2 — CID 87392953

About 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 87392953) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 87392953
• Molecular Formula: C26H41NO2
• Molecular Weight: 399.62 g/mol
• Exact Mass: 399.31
• IUPAC Name: 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CCN(CC)CCOC(=O)C=C(C)C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H41NO2/c1-8-27(9-2)18-19-29-25(28)20-22(4)13-10-12-21(3)15-16-24-23(5)14-11-17-26(24,6)7/h10,12-13,15-16,20H,8-9,11,14,17-19H2,1-7H3/b13-10?,16-15?,21-12-,22-20?
• InChIKey: UHWQDBBVRCZUBM-MFYLDPNPSA-N
• XLogP: 6.40
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.62
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 87392953) is 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCN(CC)CCOC(=O)C=C(C)C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C.

What is the InChIKey of 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is UHWQDBBVRCZUBM-MFYLDPNPSA-N. The full InChI is InChI=1S/C26H41NO2/c1-8-27(9-2)18-19-29-25(28)20-22(4)13-10-12-21(3)15-16-24-23(5)14-11-17-26(24,6)7/h10,12-13,15-16,20H,8-9,11,14,17-19H2,1-7H3/b13-10?,16-15?,21-12-,22-20?.

What are the key properties of 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 399.62 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 87392953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).