3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

C13H20O6 — CID 12791185

IUPAC3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(C3OCCO3)CCC1O2
InChIInChI=1S/C13H20O6/c1-12(4-3-10(14)15)9-2-5-13(19-9,8-18-12)11-16-6-7-17-11/h9,11H,2-8H2,1H3,(H,14,15)
InChIKeyZPUYBIDCSCRYLZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.93
Rot. Bonds4

About 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (PubChem CID 12791185) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
PubChem CID12791185
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(C3OCCO3)CCC1O2
InChIInChI=1S/C13H20O6/c1-12(4-3-10(14)15)9-2-5-13(19-9,8-18-12)11-16-6-7-17-11/h9,11H,2-8H2,1H3,(H,14,15)
InChIKeyZPUYBIDCSCRYLZ-UHFFFAOYSA-N
XLogP0.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (CID 12791185) is 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is CC1(CCC(=O)O)OCC2(C3OCCO3)CCC1O2.
What is the InChIKey of 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The InChIKey is ZPUYBIDCSCRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(4-3-10(14)15)9-2-5-13(19-9,8-18-12)11-16-6-7-17-11/h9,11H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is sourced from PubChem (CID 12791185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).