phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate

C13H14O3 — CID 173274711

IUPACphenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
SMILESCC(=CCC1CO1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H14O3/c1-10(7-8-12-9-15-12)13(14)16-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyHIDWQIAJENBMFE-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.33
Rot. Bonds4

About phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate

phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate (PubChem CID 173274711) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate.

Molecular Properties

Compound Namephenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
PubChem CID173274711
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namephenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
SMILESCC(=CCC1CO1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H14O3/c1-10(7-8-12-9-15-12)13(14)16-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyHIDWQIAJENBMFE-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The IUPAC name of phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate (CID 173274711) is phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate.
What is the SMILES notation for phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The canonical SMILES for phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate is CC(=CCC1CO1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The InChIKey is HIDWQIAJENBMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(7-8-12-9-15-12)13(14)16-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3.
What are the key properties of phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate?
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate is sourced from PubChem (CID 173274711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).