1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone

C52H96O8 — CID 102188033

IUPAC1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone
SMILESO=C1CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCO1
InChIInChI=1S/C52H96O8/c53-49-47-51(55)59-45-41-37-33-29-25-21-17-13-9-5-2-6-10-14-18-22-26-30-34-38-42-46-60-52(56)48-50(54)58-44-40-36-32-28-24-20-16-12-8-4-1-3-7-11-15-19-23-27-31-35-39-43-57-49/h1-48H2
InChIKeyHOCUJZAZPMMYFE-UHFFFAOYSA-N
MW849.33 g/mol
LogP15.34
Rot. Bonds

About 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone

1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone (PubChem CID 102188033) has the molecular formula C52H96O8 and a molecular weight of 849.33 g/mol. Its IUPAC name is 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone.

Molecular Properties

Compound Name1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone
PubChem CID102188033
Molecular FormulaC52H96O8
Molecular Weight849.33 g/mol
Exact Mass848.71
IUPAC Name1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone
SMILESO=C1CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCO1
InChIInChI=1S/C52H96O8/c53-49-47-51(55)59-45-41-37-33-29-25-21-17-13-9-5-2-6-10-14-18-22-26-30-34-38-42-46-60-52(56)48-50(54)58-44-40-36-32-28-24-20-16-12-8-4-1-3-7-11-15-19-23-27-31-35-39-43-57-49/h1-48H2
InChIKeyHOCUJZAZPMMYFE-UHFFFAOYSA-N
XLogP15.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.33
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone?
The IUPAC name of 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone (CID 102188033) is 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone.
What is the SMILES notation for 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone?
The canonical SMILES for 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone is O=C1CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCO1.
What is the InChIKey of 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone?
The InChIKey is HOCUJZAZPMMYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96O8/c53-49-47-51(55)59-45-41-37-33-29-25-21-17-13-9-5-2-6-10-14-18-22-26-30-34-38-42-46-60-52(56)48-50(54)58-44-40-36-32-28-24-20-16-12-8-4-1-3-7-11-15-19-23-27-31-35-39-43-57-49/h1-48H2.
What are the key properties of 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone?
1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone has a molecular weight of 849.33 g/mol, XLogP of 15.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone is sourced from PubChem (CID 102188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).