8,9,18,19-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene

C84H136O4 — CID 102048090

IUPAC8,9,18,19-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C84H136O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-85-81-73-77-65-57-58-67-79-75-83(87-71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84(88-72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-80(79)68-60-59-66-78(77)74-82(81)86-70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-76H,5-56,61-64,69-72H2,1-4H3
InChIKeyJUEMGQANRCVJDX-UHFFFAOYSA-N
MW1210.01 g/mol
LogP24.09
Rot. Bonds64

About 8,9,18,19-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (PubChem CID 102048090) has the molecular formula C84H136O4 and a molecular weight of 1210.01 g/mol. Its IUPAC name is 8,9,18,19-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
PubChem CID102048090
Molecular FormulaC84H136O4
Molecular Weight1210.01 g/mol
Exact Mass1209.04
IUPAC Name8,9,18,19-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C84H136O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-85-81-73-77-65-57-58-67-79-75-83(87-71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84(88-72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-80(79)68-60-59-66-78(77)74-82(81)86-70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-76H,5-56,61-64,69-72H2,1-4H3
InChIKeyJUEMGQANRCVJDX-UHFFFAOYSA-N
XLogP24.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.01
LogP ≤ 524.09
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-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (CID 102048090) is 8,9,18,19-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene is CCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)=C=C=C=C=c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1=C=C=C=C=2.
What is the InChIKey of 8,9,18,19-tetrahexadecoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The InChIKey is JUEMGQANRCVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H136O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-85-81-73-77-65-57-58-67-79-75-83(87-71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84(88-72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-80(79)68-60-59-66-78(77)74-82(81)86-70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-76H,5-56,61-64,69-72H2,1-4H3.
What are the key properties of 8,9,18,19-tetrahexadecoxytricyclo[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-tetrahexadecoxytricyclo[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 1210.01 g/mol, XLogP of 24.09, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,18,19-tetrahexadecoxytricyclo[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 102048090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).