benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate

C14H18O3 — CID 170244870

IUPACbenzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
SMILESCC1(C)OC1(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-13(2)14(3,17-13)9-12(15)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyJGADIYHIHVRHFZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.69
Rot. Bonds4

About benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate

benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate (PubChem CID 170244870) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
PubChem CID170244870
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namebenzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
SMILESCC1(C)OC1(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-13(2)14(3,17-13)9-12(15)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyJGADIYHIHVRHFZ-UHFFFAOYSA-N
XLogP2.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 65240649
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CID 11701227
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CID 3684791
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CID 8786
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CID 88730426
CID 88730426

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate?
The IUPAC name of benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate (CID 170244870) is benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate.
What is the SMILES notation for benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate?
The canonical SMILES for benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate is CC1(C)OC1(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate?
The InChIKey is JGADIYHIHVRHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)14(3,17-13)9-12(15)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate?
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate has a molecular weight of 234.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate is sourced from PubChem (CID 170244870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).