3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid

C8H12O6 — CID 42640490

IUPAC3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid
SMILESCC12OOC(C)(OO1)C2CCC(=O)O
InChIInChI=1S/C8H12O6/c1-7-5(3-4-6(9)10)8(2,13-11-7)14-12-7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWXELNMMAWLJWRC-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.82
Rot. Bonds3

About 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid

3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid (PubChem CID 42640490) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid
PubChem CID42640490
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid
SMILESCC12OOC(C)(OO1)C2CCC(=O)O
InChIInChI=1S/C8H12O6/c1-7-5(3-4-6(9)10)8(2,13-11-7)14-12-7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWXELNMMAWLJWRC-UHFFFAOYSA-N
XLogP0.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 73094410
3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
CID 124656122
3-[(1R,3R)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
CID 124656123
3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
CID 121488149
3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168507
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
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3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid
CID 40551373

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid?
The IUPAC name of 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid (CID 42640490) is 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid?
The canonical SMILES for 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid is CC12OOC(C)(OO1)C2CCC(=O)O.
What is the InChIKey of 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid?
The InChIKey is WXELNMMAWLJWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-7-5(3-4-6(9)10)8(2,13-11-7)14-12-7/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid?
3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid has a molecular weight of 204.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid is sourced from PubChem (CID 42640490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).