8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene

C76H120O4 — CID 102048089

IUPAC8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C76H120O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-77-73-65-69-57-49-50-59-71-67-75(79-63-55-47-43-39-35-31-27-23-19-15-11-7-3)76(80-64-56-48-44-40-36-32-28-24-20-16-12-8-4)68-72(71)60-52-51-58-70(69)66-74(73)78-62-54-46-42-38-34-30-26-22-18-14-10-6-2/h65-68H,5-48,53-56,61-64H2,1-4H3
InChIKeyXLYPSUBWCNQHLP-UHFFFAOYSA-N
MW1097.79 g/mol
LogP20.97
Rot. Bonds56

About 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene

8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (PubChem CID 102048089) has the molecular formula C76H120O4 and a molecular weight of 1097.79 g/mol. Its IUPAC name is 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene.

Molecular Properties

Compound Name8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
PubChem CID102048089
Molecular FormulaC76H120O4
Molecular Weight1097.79 g/mol
Exact Mass1096.92
IUPAC Name8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C76H120O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-77-73-65-69-57-49-50-59-71-67-75(79-63-55-47-43-39-35-31-27-23-19-15-11-7-3)76(80-64-56-48-44-40-36-32-28-24-20-16-12-8-4)68-72(71)60-52-51-58-70(69)66-74(73)78-62-54-46-42-38-34-30-26-22-18-14-10-6-2/h65-68H,5-48,53-56,61-64H2,1-4H3
InChIKeyXLYPSUBWCNQHLP-UHFFFAOYSA-N
XLogP20.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.79
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The IUPAC name of 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (CID 102048089) is 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene.
What is the SMILES notation for 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The canonical SMILES for 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene is CCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)cc1=C=C=C=C=2.
What is the InChIKey of 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The InChIKey is XLYPSUBWCNQHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H120O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-61-77-73-65-69-57-49-50-59-71-67-75(79-63-55-47-43-39-35-31-27-23-19-15-11-7-3)76(80-64-56-48-44-40-36-32-28-24-20-16-12-8-4)68-72(71)60-52-51-58-70(69)66-74(73)78-62-54-46-42-38-34-30-26-22-18-14-10-6-2/h65-68H,5-48,53-56,61-64H2,1-4H3.
What are the key properties of 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene has a molecular weight of 1097.79 g/mol, XLogP of 20.97, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,18,19-tetra(tetradecoxy)tricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene is sourced from PubChem (CID 102048089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).