2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid

C10H16O5 — CID 116987055

IUPAC2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
SMILESCCC(C(=O)O)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H16O5/c1-3-7(8(11)12)10-13-4-9(2,5-14-10)6-15-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPFFVAXYUOOPQCR-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.83
Rot. Bonds3

About 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid

2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid (PubChem CID 116987055) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
PubChem CID116987055
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
SMILESCCC(C(=O)O)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H16O5/c1-3-7(8(11)12)10-13-4-9(2,5-14-10)6-15-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPFFVAXYUOOPQCR-UHFFFAOYSA-N
XLogP0.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid (CID 116987055) is 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid is CCC(C(=O)O)C12OCC(C)(CO1)CO2.
What is the InChIKey of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid?
The InChIKey is PFFVAXYUOOPQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-7(8(11)12)10-13-4-9(2,5-14-10)6-15-10/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid?
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid is sourced from PubChem (CID 116987055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).