[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate

C14H16O4 — CID 174782278

IUPAC[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H16O4/c1-3-10(2)14(15)18-12-6-4-11(5-7-12)16-8-13-9-17-13/h3-7,13H,8-9H2,1-2H3
InChIKeyCPWJLEVSHGSWTE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.34
Rot. Bonds5

About [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate

[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate (PubChem CID 174782278) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
PubChem CID174782278
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H16O4/c1-3-10(2)14(15)18-12-6-4-11(5-7-12)16-8-13-9-17-13/h3-7,13H,8-9H2,1-2H3
InChIKeyCPWJLEVSHGSWTE-UHFFFAOYSA-N
XLogP2.34
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
5-O-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenoxy]carbonyl-1,3,4-thiadiazole-2-carbonyl]oxyphenoxy]butoxy]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782621
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane
CID 88883042

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate?
The IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate (CID 174782278) is [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate?
The canonical SMILES for [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1ccc(OCC2CO2)cc1.
What is the InChIKey of [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate?
The InChIKey is CPWJLEVSHGSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-10(2)14(15)18-12-6-4-11(5-7-12)16-8-13-9-17-13/h3-7,13H,8-9H2,1-2H3.
What are the key properties of [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate?
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate is sourced from PubChem (CID 174782278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).