6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene

C66H130O7 — CID 175225279

About 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene

6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene (PubChem CID 175225279) has the molecular formula C66H130O7 and a molecular weight of 1035.76 g/mol. Its IUPAC name is 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene.

Molecular Properties

• Compound Name: 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
• PubChem CID: 175225279
• Molecular Formula: C66H130O7
• Molecular Weight: 1035.76 g/mol
• Exact Mass: 1034.98
• IUPAC Name: 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
• SMILES: CCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCCCC)OCOCOC(CCCCC)C(OCCCCCCC)=C(CCCCCCCCCC)OCCCCCCC
• InChI: InChI=1S/C66H130O7/c1-9-17-25-31-33-35-37-45-53-61(68-55-47-39-27-19-11-3)65(70-57-49-41-29-21-13-5)63(51-43-23-15-7)72-59-67-60-73-64(52-44-24-16-8)66(71-58-50-42-30-22-14-6)62(69-56-48-40-28-20-12-4)54-46-38-36-34-32-26-18-10-2/h63-64H,9-60H2,1-8H3
• InChIKey: LNUWOEADTPEJQI-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 62
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.76
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene?

The IUPAC name of 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene (CID 175225279) is 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene.

What is the SMILES notation for 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene?

The canonical SMILES for 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene is CCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCCCC)OCOCOC(CCCCC)C(OCCCCCCC)=C(CCCCCCCCCC)OCCCCCCC.

What is the InChIKey of 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene?

The InChIKey is LNUWOEADTPEJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O7/c1-9-17-25-31-33-35-37-45-53-61(68-55-47-39-27-19-11-3)65(70-57-49-41-29-21-13-5)63(51-43-23-15-7)72-59-67-60-73-64(52-44-24-16-8)66(71-58-50-42-30-22-14-6)62(69-56-48-40-28-20-12-4)54-46-38-36-34-32-26-18-10-2/h63-64H,9-60H2,1-8H3.

What are the key properties of 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene?

6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene has a molecular weight of 1035.76 g/mol, XLogP of 22.28, 62 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene is sourced from PubChem (CID 175225279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).