12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane

C21H40O8 — CID 560723

IUPAC12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane
SMILESCC(C)(C1COCCOCCOCCOC1)C1COCCOCCOCCOC1
InChIInChI=1S/C21H40O8/c1-21(2,19-15-26-11-7-22-3-4-23-8-12-27-16-19)20-17-28-13-9-24-5-6-25-10-14-29-18-20/h19-20H,3-18H2,1-2H3
InChIKeyQAEJMIOZVNCJOA-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.40
Rot. Bonds2

About 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane

12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane (PubChem CID 560723) has the molecular formula C21H40O8 and a molecular weight of 420.54 g/mol. Its IUPAC name is 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane.

Molecular Properties

Compound Name12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane
PubChem CID560723
Molecular FormulaC21H40O8
Molecular Weight420.54 g/mol
Exact Mass420.27
IUPAC Name12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane
SMILESCC(C)(C1COCCOCCOCCOC1)C1COCCOCCOCCOC1
InChIInChI=1S/C21H40O8/c1-21(2,19-15-26-11-7-22-3-4-23-8-12-27-16-19)20-17-28-13-9-24-5-6-25-10-14-29-18-20/h19-20H,3-18H2,1-2H3
InChIKeyQAEJMIOZVNCJOA-UHFFFAOYSA-N
XLogP1.40
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane?
The IUPAC name of 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane (CID 560723) is 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane.
What is the SMILES notation for 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane?
The canonical SMILES for 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane is CC(C)(C1COCCOCCOCCOC1)C1COCCOCCOCCOC1.
What is the InChIKey of 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane?
The InChIKey is QAEJMIOZVNCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O8/c1-21(2,19-15-26-11-7-22-3-4-23-8-12-27-16-19)20-17-28-13-9-24-5-6-25-10-14-29-18-20/h19-20H,3-18H2,1-2H3.
What are the key properties of 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane?
12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane has a molecular weight of 420.54 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(1,4,7,10-tetraoxacyclotridec-12-yl)propan-2-yl]-1,4,7,10-tetraoxacyclotridecane is sourced from PubChem (CID 560723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).