3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid

C7H12O4 — CID 10012250

IUPAC3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid
SMILES[13CH3][13C]1([13CH2][13CH2][13C](=O)O)OCCO1
InChIInChI=1S/C7H12O4/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)/i1+1,2+1,3+1,6+1,7+1
InChIKeyLLYSZAUNEYRNQM-IAXWNZKSSA-N
MW165.13 g/mol
LogP0.61
Rot. Bonds3

About 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid

3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid (PubChem CID 10012250) has the molecular formula C7H12O4 and a molecular weight of 165.13 g/mol. Its IUPAC name is 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid.

Molecular Properties

Compound Name3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid
PubChem CID10012250
Molecular FormulaC7H12O4
Molecular Weight165.13 g/mol
Exact Mass165.09
IUPAC Name3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid
SMILES[13CH3][13C]1([13CH2][13CH2][13C](=O)O)OCCO1
InChIInChI=1S/C7H12O4/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)/i1+1,2+1,3+1,6+1,7+1
InChIKeyLLYSZAUNEYRNQM-IAXWNZKSSA-N
XLogP0.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid?
The IUPAC name of 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid (CID 10012250) is 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid.
What is the SMILES notation for 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid?
The canonical SMILES for 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid is [13CH3][13C]1([13CH2][13CH2][13C](=O)O)OCCO1.
What is the InChIKey of 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid?
The InChIKey is LLYSZAUNEYRNQM-IAXWNZKSSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)/i1+1,2+1,3+1,6+1,7+1.
What are the key properties of 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid?
3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid has a molecular weight of 165.13 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid is sourced from PubChem (CID 10012250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).