2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene

C58H88O12 — CID 140957666

IUPAC2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene
SMILESCCOC=COCCCCCCCOC1=c2ccc3c4c(ccc(c24)=C1OCCCCCCCOC=COCC)=C(OCCCCCCCOC=COCC)C=3OCCCCCCCOC=COCC
InChIInChI=1S/C58H88O12/c1-5-59-41-45-63-33-21-13-9-17-25-37-67-55-49-29-30-51-54-52(32-31-50(53(49)54)56(55)68-38-26-18-10-14-22-34-64-46-42-60-6-2)58(70-40-28-20-12-16-24-36-66-48-44-62-8-4)57(51)69-39-27-19-11-15-23-35-65-47-43-61-7-3/h29-32,41-48H,5-28,33-40H2,1-4H3
InChIKeyASGWPZLIBGKZPP-UHFFFAOYSA-N
MW977.33 g/mol
LogP11.27
Rot. Bonds48

About 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene

2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene (PubChem CID 140957666) has the molecular formula C58H88O12 and a molecular weight of 977.33 g/mol. Its IUPAC name is 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene
PubChem CID140957666
Molecular FormulaC58H88O12
Molecular Weight977.33 g/mol
Exact Mass976.63
IUPAC Name2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene
SMILESCCOC=COCCCCCCCOC1=c2ccc3c4c(ccc(c24)=C1OCCCCCCCOC=COCC)=C(OCCCCCCCOC=COCC)C=3OCCCCCCCOC=COCC
InChIInChI=1S/C58H88O12/c1-5-59-41-45-63-33-21-13-9-17-25-37-67-55-49-29-30-51-54-52(32-31-50(53(49)54)56(55)68-38-26-18-10-14-22-34-64-46-42-60-6-2)58(70-40-28-20-12-16-24-36-66-48-44-62-8-4)57(51)69-39-27-19-11-15-23-35-65-47-43-61-7-3/h29-32,41-48H,5-28,33-40H2,1-4H3
InChIKeyASGWPZLIBGKZPP-UHFFFAOYSA-N
XLogP11.27
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.33
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene (CID 140957666) is 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene is CCOC=COCCCCCCCOC1=c2ccc3c4c(ccc(c24)=C1OCCCCCCCOC=COCC)=C(OCCCCCCCOC=COCC)C=3OCCCCCCCOC=COCC.
What is the InChIKey of 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is ASGWPZLIBGKZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88O12/c1-5-59-41-45-63-33-21-13-9-17-25-37-67-55-49-29-30-51-54-52(32-31-50(53(49)54)56(55)68-38-26-18-10-14-22-34-64-46-42-60-6-2)58(70-40-28-20-12-16-24-36-66-48-44-62-8-4)57(51)69-39-27-19-11-15-23-35-65-47-43-61-7-3/h29-32,41-48H,5-28,33-40H2,1-4H3.
What are the key properties of 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene?
2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 977.33 g/mol, XLogP of 11.27, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetrakis[7-(2-ethoxyethenoxy)heptoxy]tetracyclo[5.5.2.04,13.010,14]tetradeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 140957666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).