bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate

C46H65NO5 — CID 22182702

About bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate

bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate (PubChem CID 22182702) has the molecular formula C46H65NO5 and a molecular weight of 712.03 g/mol. Its IUPAC name is bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate.

Molecular Properties

• Compound Name: bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate
• PubChem CID: 22182702
• Molecular Formula: C46H65NO5
• Molecular Weight: 712.03 g/mol
• Exact Mass: 711.49
• IUPAC Name: bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate
• SMILES: CC(=O)NC(CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C46H65NO5/c1-33(22-24-40-37(5)20-14-28-45(40,8)9)16-12-18-35(3)26-30-51-43(49)32-42(47-39(7)48)44(50)52-31-27-36(4)19-13-17-34(2)23-25-41-38(6)21-15-29-46(41,10)11/h12-13,16-19,22-27,42H,14-15,20-21,28-32H2,1-11H3,(H,47,48)/b18-12+,19-13+,24-22+,25-23+,33-16+,34-17+,35-26+,36-27+
• InChIKey: YLXFCVJBURYHMT-ONSMXHEISA-N
• XLogP: 11.03
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.03
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate?

The IUPAC name of bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate (CID 22182702) is bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate.

What is the SMILES notation for bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate?

The canonical SMILES for bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate is CC(=O)NC(CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate?

The InChIKey is YLXFCVJBURYHMT-ONSMXHEISA-N. The full InChI is InChI=1S/C46H65NO5/c1-33(22-24-40-37(5)20-14-28-45(40,8)9)16-12-18-35(3)26-30-51-43(49)32-42(47-39(7)48)44(50)52-31-27-36(4)19-13-17-34(2)23-25-41-38(6)21-15-29-46(41,10)11/h12-13,16-19,22-27,42H,14-15,20-21,28-32H2,1-11H3,(H,47,48)/b18-12+,19-13+,24-22+,25-23+,33-16+,34-17+,35-26+,36-27+.

What are the key properties of bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate?

bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate has a molecular weight of 712.03 g/mol, XLogP of 11.03, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate is sourced from PubChem (CID 22182702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).