[(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate

C38H64O2 — CID 71752040

About [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate

[(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate (PubChem CID 71752040) has the molecular formula C38H64O2 and a molecular weight of 557.96 g/mol. Its IUPAC name is [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate.

Molecular Properties

• Compound Name: [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate
• PubChem CID: 71752040
• Molecular Formula: C38H64O2
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.52
• IUPAC Name: [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate
• SMILES: [2H]C([2H])([2H])C1=C(/C=C/C(C)=C\C=C\C(C)=C\COC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)CCC1([2H])[2H]
• InChI: InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24-,34-30+/i4D3,26D2
• InChIKey: YNGACJMSLZMZOX-OTZJKHJKSA-N
• XLogP: 12.32
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	12.32
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate?

The IUPAC name of [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate (CID 71752040) is [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate.

What is the SMILES notation for [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate?

The canonical SMILES for [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate is [2H]C([2H])([2H])C1=C(/C=C/C(C)=C\C=C\C(C)=C\COC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)CCC1([2H])[2H].

What is the InChIKey of [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate?

The InChIKey is YNGACJMSLZMZOX-OTZJKHJKSA-N. The full InChI is InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24-,34-30+/i4D3,26D2.

What are the key properties of [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate?

[(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate has a molecular weight of 557.96 g/mol, XLogP of 12.32, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate is sourced from PubChem (CID 71752040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).