butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C24H36O2 — CID 10450945

About butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 10450945) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 10450945
• Molecular Formula: C24H36O2
• Molecular Weight: 356.55 g/mol
• Exact Mass: 356.27
• IUPAC Name: butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H36O2/c1-7-8-17-26-23(25)18-20(3)12-9-11-19(2)14-15-22-21(4)13-10-16-24(22,5)6/h9,11-12,14-15,18H,7-8,10,13,16-17H2,1-6H3/b12-9+,15-14+,19-11+,20-18+
• InChIKey: QJINGMWYMMHVCS-YVDNJGTBSA-N
• XLogP: 6.86
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.55
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 10450945) is butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

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

The canonical SMILES for butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

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

The InChIKey is QJINGMWYMMHVCS-YVDNJGTBSA-N. The full InChI is InChI=1S/C24H36O2/c1-7-8-17-26-23(25)18-20(3)12-9-11-19(2)14-15-22-21(4)13-10-16-24(22,5)6/h9,11-12,14-15,18H,7-8,10,13,16-17H2,1-6H3/b12-9+,15-14+,19-11+,20-18+.

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

butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 356.55 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10450945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).