5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one

C59H112O2 — CID 90973395

IUPAC5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one
SMILESCCCCCCCCCCCC1CC(CCCCCCCC)CC23CC(CCCCCCCC)COC(=O)C1(CC(CCCCCCCC)C2)CC(CCCCCCCC)C3
InChIInChI=1S/C59H112O2/c1-6-11-16-21-26-27-28-33-38-43-56-44-52(39-34-29-22-17-12-7-2)45-58-46-53(40-35-30-23-18-13-8-3)49-59(56,50-54(47-58)41-36-31-24-19-14-9-4)57(60)61-51-55(48-58)42-37-32-25-20-15-10-5/h52-56H,6-51H2,1-5H3
InChIKeyFAKGDKKKMMCXJF-UHFFFAOYSA-N
MW853.54 g/mol
LogP20.28
Rot. Bonds38

About 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one

5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one (PubChem CID 90973395) has the molecular formula C59H112O2 and a molecular weight of 853.54 g/mol. Its IUPAC name is 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one.

Molecular Properties

Compound Name5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one
PubChem CID90973395
Molecular FormulaC59H112O2
Molecular Weight853.54 g/mol
Exact Mass852.87
IUPAC Name5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one
SMILESCCCCCCCCCCCC1CC(CCCCCCCC)CC23CC(CCCCCCCC)COC(=O)C1(CC(CCCCCCCC)C2)CC(CCCCCCCC)C3
InChIInChI=1S/C59H112O2/c1-6-11-16-21-26-27-28-33-38-43-56-44-52(39-34-29-22-17-12-7-2)45-58-46-53(40-35-30-23-18-13-8-3)49-59(56,50-54(47-58)41-36-31-24-19-14-9-4)57(60)61-51-55(48-58)42-37-32-25-20-15-10-5/h52-56H,6-51H2,1-5H3
InChIKeyFAKGDKKKMMCXJF-UHFFFAOYSA-N
XLogP20.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.54
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one?
The IUPAC name of 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one (CID 90973395) is 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one.
What is the SMILES notation for 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one?
The canonical SMILES for 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one is CCCCCCCCCCCC1CC(CCCCCCCC)CC23CC(CCCCCCCC)COC(=O)C1(CC(CCCCCCCC)C2)CC(CCCCCCCC)C3.
What is the InChIKey of 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one?
The InChIKey is FAKGDKKKMMCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112O2/c1-6-11-16-21-26-27-28-33-38-43-56-44-52(39-34-29-22-17-12-7-2)45-58-46-53(40-35-30-23-18-13-8-3)49-59(56,50-54(47-58)41-36-31-24-19-14-9-4)57(60)61-51-55(48-58)42-37-32-25-20-15-10-5/h52-56H,6-51H2,1-5H3.
What are the key properties of 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one?
5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one has a molecular weight of 853.54 g/mol, XLogP of 20.28, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13,16-tetraoctyl-11-undecyl-3-oxatricyclo[5.4.3.31,7]heptadecan-2-one is sourced from PubChem (CID 90973395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).