2-(oxiran-2-ylmethoxy)ethyl benzoate

C12H14O4 — CID 13013250

IUPAC2-(oxiran-2-ylmethoxy)ethyl benzoate
SMILESO=C(OCCOCC1CO1)c1ccccc1
InChIInChI=1S/C12H14O4/c13-12(10-4-2-1-3-5-10)15-7-6-14-8-11-9-16-11/h1-5,11H,6-9H2
InChIKeyZFRBNTACXOGRDM-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.26
Rot. Bonds6

About 2-(oxiran-2-ylmethoxy)ethyl benzoate

2-(oxiran-2-ylmethoxy)ethyl benzoate (PubChem CID 13013250) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)ethyl benzoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)ethyl benzoate
PubChem CID13013250
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(oxiran-2-ylmethoxy)ethyl benzoate
SMILESO=C(OCCOCC1CO1)c1ccccc1
InChIInChI=1S/C12H14O4/c13-12(10-4-2-1-3-5-10)15-7-6-14-8-11-9-16-11/h1-5,11H,6-9H2
InChIKeyZFRBNTACXOGRDM-UHFFFAOYSA-N
XLogP1.26
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-benzoyloxyethyl benzoate;ethene
CID 67969171
pentyl benzoate;2-propyloxirane
CID 174770371
azane;2-methoxyethyl benzoate
CID 174560204
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl benzoate?
The IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl benzoate (CID 13013250) is 2-(oxiran-2-ylmethoxy)ethyl benzoate.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)ethyl benzoate?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)ethyl benzoate is O=C(OCCOCC1CO1)c1ccccc1.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)ethyl benzoate?
The InChIKey is ZFRBNTACXOGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-12(10-4-2-1-3-5-10)15-7-6-14-8-11-9-16-11/h1-5,11H,6-9H2.
What are the key properties of 2-(oxiran-2-ylmethoxy)ethyl benzoate?
2-(oxiran-2-ylmethoxy)ethyl benzoate has a molecular weight of 222.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)ethyl benzoate is sourced from PubChem (CID 13013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).