12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene

C66H130O7 — CID 162350514

About 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene

12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene (PubChem CID 162350514) has the molecular formula C66H130O7 and a molecular weight of 1035.76 g/mol. Its IUPAC name is 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene.

Molecular Properties

• Compound Name: 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
• PubChem CID: 162350514
• Molecular Formula: C66H130O7
• Molecular Weight: 1035.76 g/mol
• Exact Mass: 1034.98
• IUPAC Name: 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
• SMILES: CCCCCCCCCCOC(CCCCCCCCC=CC(OC)OC(C=CCCCCCCCCC(OCCCCCCCCCC)OCCCCCCCCCC)OC)OCCCCCCCCCC
• InChI: InChI=1S/C66H130O7/c1-7-11-15-19-23-35-43-51-59-69-65(70-60-52-44-36-24-20-16-12-8-2)57-49-41-33-29-27-31-39-47-55-63(67-5)73-64(68-6)56-48-40-32-28-30-34-42-50-58-66(71-61-53-45-37-25-21-17-13-9-3)72-62-54-46-38-26-22-18-14-10-4/h47-48,55-56,63-66H,7-46,49-54,57-62H2,1-6H3
• InChIKey: JXKGAWZSJPENLC-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 64
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.76
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene?

The IUPAC name of 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene (CID 162350514) is 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene.

What is the SMILES notation for 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene?

The canonical SMILES for 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene is CCCCCCCCCCOC(CCCCCCCCC=CC(OC)OC(C=CCCCCCCCCC(OCCCCCCCCCC)OCCCCCCCCCC)OC)OCCCCCCCCCC.

What is the InChIKey of 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene?

The InChIKey is JXKGAWZSJPENLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O7/c1-7-11-15-19-23-35-43-51-59-69-65(70-60-52-44-36-24-20-16-12-8-2)57-49-41-33-29-27-31-39-47-55-63(67-5)73-64(68-6)56-48-40-32-28-30-34-42-50-58-66(71-61-53-45-37-25-21-17-13-9-3)72-62-54-46-38-26-22-18-14-10-4/h47-48,55-56,63-66H,7-46,49-54,57-62H2,1-6H3.

What are the key properties of 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene?

12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene has a molecular weight of 1035.76 g/mol, XLogP of 21.58, 64 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene is sourced from PubChem (CID 162350514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).