3-(propoxymethyl)dioxirane-3-carboxylic acid

C6H10O5 — CID 87548089

IUPAC3-(propoxymethyl)dioxirane-3-carboxylic acid
SMILESCCCOCC1(C(=O)O)OO1
InChIInChI=1S/C6H10O5/c1-2-3-9-4-6(5(7)8)10-11-6/h2-4H2,1H3,(H,7,8)
InChIKeyXHMMDFQQEORLIF-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.16
Rot. Bonds5

About 3-(propoxymethyl)dioxirane-3-carboxylic acid

3-(propoxymethyl)dioxirane-3-carboxylic acid (PubChem CID 87548089) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 3-(propoxymethyl)dioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-(propoxymethyl)dioxirane-3-carboxylic acid
PubChem CID87548089
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name3-(propoxymethyl)dioxirane-3-carboxylic acid
SMILESCCCOCC1(C(=O)O)OO1
InChIInChI=1S/C6H10O5/c1-2-3-9-4-6(5(7)8)10-11-6/h2-4H2,1H3,(H,7,8)
InChIKeyXHMMDFQQEORLIF-UHFFFAOYSA-N
XLogP0.16
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(propoxymethyl)dioxirane-3-carboxylic acid?
The IUPAC name of 3-(propoxymethyl)dioxirane-3-carboxylic acid (CID 87548089) is 3-(propoxymethyl)dioxirane-3-carboxylic acid.
What is the SMILES notation for 3-(propoxymethyl)dioxirane-3-carboxylic acid?
The canonical SMILES for 3-(propoxymethyl)dioxirane-3-carboxylic acid is CCCOCC1(C(=O)O)OO1.
What is the InChIKey of 3-(propoxymethyl)dioxirane-3-carboxylic acid?
The InChIKey is XHMMDFQQEORLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c1-2-3-9-4-6(5(7)8)10-11-6/h2-4H2,1H3,(H,7,8).
What are the key properties of 3-(propoxymethyl)dioxirane-3-carboxylic acid?
3-(propoxymethyl)dioxirane-3-carboxylic acid has a molecular weight of 162.14 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxymethyl)dioxirane-3-carboxylic acid is sourced from PubChem (CID 87548089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).