hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate

C108H108O30 — CID 101145342

About hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate

hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate (PubChem CID 101145342) has the molecular formula C108H108O30 and a molecular weight of 1886.02 g/mol. Its IUPAC name is hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate.

Molecular Properties

• Compound Name: hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
• PubChem CID: 101145342
• Molecular Formula: C108H108O30
• Molecular Weight: 1886.02 g/mol
• Exact Mass: 1884.69
• IUPAC Name: hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
• SMILES: COCCOCCOCCOC(=O)c1cc2c#cc#cc3cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc4cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc5cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc6cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc7cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc(c1)c2)c7)c6)c5)c4)c3
• InChI: InChI=1S/C108H108O30/c1-115-31-37-121-43-49-127-55-61-133-103(109)97-73-85-19-7-9-21-87-68-89(77-98(75-87)104(110)134-62-56-128-50-44-122-38-32-116-2)23-11-13-25-91-70-93(81-100(79-91)106(112)136-64-58-130-52-46-124-40-34-118-4)27-15-17-29-95-72-96(84-102(83-95)108(114)138-66-60-132-54-48-126-42-36-120-6)30-18-16-28-94-71-92(80-101(82-94)107(113)137-65-59-131-53-47-125-41-35-119-5)26-14-12-24-90-69-88(22-10-8-20-86(67-85)74-97)76-99(78-90)105(111)135-63-57-129-51-45-123-39-33-117-3/h67-84H,31-66H2,1-6H3
• InChIKey: WYPKWJDVRQJOKF-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 323.94 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 60
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.02
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate?

The IUPAC name of hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate (CID 101145342) is hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate.

What is the SMILES notation for hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate?

The canonical SMILES for hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate is COCCOCCOCCOC(=O)c1cc2c#cc#cc3cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc4cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc5cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc6cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc7cc(C(=O)OCCOCCOCCOC)cc(c#cc#cc(c1)c2)c7)c6)c5)c4)c3.

What is the InChIKey of hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate?

The InChIKey is WYPKWJDVRQJOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H108O30/c1-115-31-37-121-43-49-127-55-61-133-103(109)97-73-85-19-7-9-21-87-68-89(77-98(75-87)104(110)134-62-56-128-50-44-122-38-32-116-2)23-11-13-25-91-70-93(81-100(79-91)106(112)136-64-58-130-52-46-124-40-34-118-4)27-15-17-29-95-72-96(84-102(83-95)108(114)138-66-60-132-54-48-126-42-36-120-6)30-18-16-28-94-71-92(80-101(82-94)107(113)137-65-59-131-53-47-125-41-35-119-5)26-14-12-24-90-69-88(22-10-8-20-86(67-85)74-97)76-99(78-90)105(111)135-63-57-129-51-45-123-39-33-117-3/h67-84H,31-66H2,1-6H3.

What are the key properties of hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate?

hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate has a molecular weight of 1886.02 g/mol, XLogP of 11.26, 60 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate is sourced from PubChem (CID 101145342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).