oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate

C15H16O3 — CID 174825427

IUPACoxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate
SMILESC=CC(=C(C)C(=O)OCC1CO1)c1ccccc1
InChIInChI=1S/C15H16O3/c1-3-14(12-7-5-4-6-8-12)11(2)15(16)18-10-13-9-17-13/h3-8,13H,1,9-10H2,2H3
InChIKeyDKSDXOMZARROPC-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.59
Rot. Bonds5

About oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate

oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate (PubChem CID 174825427) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate
PubChem CID174825427
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameoxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate
SMILESC=CC(=C(C)C(=O)OCC1CO1)c1ccccc1
InChIInChI=1S/C15H16O3/c1-3-14(12-7-5-4-6-8-12)11(2)15(16)18-10-13-9-17-13/h3-8,13H,1,9-10H2,2H3
InChIKeyDKSDXOMZARROPC-UHFFFAOYSA-N
XLogP2.59
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate?
The IUPAC name of oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate (CID 174825427) is oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate is C=CC(=C(C)C(=O)OCC1CO1)c1ccccc1.
What is the InChIKey of oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate?
The InChIKey is DKSDXOMZARROPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-14(12-7-5-4-6-8-12)11(2)15(16)18-10-13-9-17-13/h3-8,13H,1,9-10H2,2H3.
What are the key properties of oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate?
oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate has a molecular weight of 244.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate is sourced from PubChem (CID 174825427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).