1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C23H36O6 — CID 122542995

IUPAC1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCCCCCCCCCCCCCCOCC12OC(C3OC31)C1C(=O)OC(=O)C12
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-23-17-16(21(24)28-22(17)25)18(29-23)19-20(23)27-19/h16-20H,2-15H2,1H3
InChIKeyKQZOHJGWRGCAPM-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.94
Rot. Bonds15

About 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 122542995) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID122542995
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCCCCCCCCCCCCCCOCC12OC(C3OC31)C1C(=O)OC(=O)C12
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-23-17-16(21(24)28-22(17)25)18(29-23)19-20(23)27-19/h16-20H,2-15H2,1H3
InChIKeyKQZOHJGWRGCAPM-UHFFFAOYSA-N
XLogP3.94
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 122542995) is 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is CCCCCCCCCCCCCCOCC12OC(C3OC31)C1C(=O)OC(=O)C12.
What is the InChIKey of 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is KQZOHJGWRGCAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-23-17-16(21(24)28-22(17)25)18(29-23)19-20(23)27-19/h16-20H,2-15H2,1H3.
What are the key properties of 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 408.54 g/mol, XLogP of 3.94, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tetradecoxymethyl)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 122542995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).