(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate

C13H14O3 — CID 88520100

IUPAC(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2OC2C)cc1
InChIInChI=1S/C13H14O3/c1-3-10-4-6-11(7-5-10)13(14)15-8-12-9(2)16-12/h3-7,9,12H,1,8H2,2H3
InChIKeyOJQYTQDZFCTTIJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.27
Rot. Bonds4

About (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate

(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate (PubChem CID 88520100) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate.

Molecular Properties

Compound Name(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
PubChem CID88520100
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2OC2C)cc1
InChIInChI=1S/C13H14O3/c1-3-10-4-6-11(7-5-10)13(14)15-8-12-9(2)16-12/h3-7,9,12H,1,8H2,2H3
InChIKeyOJQYTQDZFCTTIJ-UHFFFAOYSA-N
XLogP2.27
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.27
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

[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
CID 88663758
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
CID 102247867
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate
CID 101363991
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
hexyl 4-ethenylbenzoate
CID 12541506
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
2-methoxyethoxymethyl 4-ethenylbenzoate
CID 138732599
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661
5-bromopentyl 4-ethenylbenzoate
CID 54019940

Frequently Asked Questions

What is the IUPAC name of (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate?
The IUPAC name of (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate (CID 88520100) is (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate.
What is the SMILES notation for (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate?
The canonical SMILES for (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC2OC2C)cc1.
What is the InChIKey of (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate?
The InChIKey is OJQYTQDZFCTTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-10-4-6-11(7-5-10)13(14)15-8-12-9(2)16-12/h3-7,9,12H,1,8H2,2H3.
What are the key properties of (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate?
(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate has a molecular weight of 218.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxiran-2-yl)methyl 4-ethenylbenzoate is sourced from PubChem (CID 88520100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).