3-(2-butoxyethoxy)-3-phenyldioxirane

C13H18O4 — CID 174256197

IUPAC3-(2-butoxyethoxy)-3-phenyldioxirane
SMILESCCCCOCCOC1(c2ccccc2)OO1
InChIInChI=1S/C13H18O4/c1-2-3-9-14-10-11-15-13(16-17-13)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyMTEMPABIVXEORL-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.59
Rot. Bonds8

About 3-(2-butoxyethoxy)-3-phenyldioxirane

3-(2-butoxyethoxy)-3-phenyldioxirane (PubChem CID 174256197) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2-butoxyethoxy)-3-phenyldioxirane.

Molecular Properties

Compound Name3-(2-butoxyethoxy)-3-phenyldioxirane
PubChem CID174256197
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(2-butoxyethoxy)-3-phenyldioxirane
SMILESCCCCOCCOC1(c2ccccc2)OO1
InChIInChI=1S/C13H18O4/c1-2-3-9-14-10-11-15-13(16-17-13)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyMTEMPABIVXEORL-UHFFFAOYSA-N
XLogP2.59
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
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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Related Compounds

1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
N-[2-(2-butoxyethoxy)ethyl]aniline
CID 55093379
10-butoxydecylbenzene
CID 151496754
2-pentoxyethoxybenzene
CID 54431229
butoxymethylbenzene;ethane
CID 145341806
3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-ylbenzene
CID 175197492
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-dodecoxyethoxybenzene
CID 67831231

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethoxy)-3-phenyldioxirane?
The IUPAC name of 3-(2-butoxyethoxy)-3-phenyldioxirane (CID 174256197) is 3-(2-butoxyethoxy)-3-phenyldioxirane.
What is the SMILES notation for 3-(2-butoxyethoxy)-3-phenyldioxirane?
The canonical SMILES for 3-(2-butoxyethoxy)-3-phenyldioxirane is CCCCOCCOC1(c2ccccc2)OO1.
What is the InChIKey of 3-(2-butoxyethoxy)-3-phenyldioxirane?
The InChIKey is MTEMPABIVXEORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-9-14-10-11-15-13(16-17-13)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of 3-(2-butoxyethoxy)-3-phenyldioxirane?
3-(2-butoxyethoxy)-3-phenyldioxirane has a molecular weight of 238.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxy)-3-phenyldioxirane is sourced from PubChem (CID 174256197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).