3-butyldioxirane-3-carboxylic acid

C6H10O4 — CID 54475704

IUPAC3-butyldioxirane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)OO1
InChIInChI=1S/C6H10O4/c1-2-3-4-6(5(7)8)9-10-6/h2-4H2,1H3,(H,7,8)
InChIKeyXLKSWFHJDRZCNW-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.92
Rot. Bonds4

About 3-butyldioxirane-3-carboxylic acid

3-butyldioxirane-3-carboxylic acid (PubChem CID 54475704) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-butyldioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-butyldioxirane-3-carboxylic acid
PubChem CID54475704
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name3-butyldioxirane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)OO1
InChIInChI=1S/C6H10O4/c1-2-3-4-6(5(7)8)9-10-6/h2-4H2,1H3,(H,7,8)
InChIKeyXLKSWFHJDRZCNW-UHFFFAOYSA-N
XLogP0.92
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-butyldioxirane-3-carboxylic acid?
The IUPAC name of 3-butyldioxirane-3-carboxylic acid (CID 54475704) is 3-butyldioxirane-3-carboxylic acid.
What is the SMILES notation for 3-butyldioxirane-3-carboxylic acid?
The canonical SMILES for 3-butyldioxirane-3-carboxylic acid is CCCCC1(C(=O)O)OO1.
What is the InChIKey of 3-butyldioxirane-3-carboxylic acid?
The InChIKey is XLKSWFHJDRZCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-2-3-4-6(5(7)8)9-10-6/h2-4H2,1H3,(H,7,8).
What are the key properties of 3-butyldioxirane-3-carboxylic acid?
3-butyldioxirane-3-carboxylic acid has a molecular weight of 146.14 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyldioxirane-3-carboxylic acid is sourced from PubChem (CID 54475704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).