phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate

C17H20O4 — CID 141195739

IUPACphenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
SMILESCC(=CC(=O)Oc1ccccc1)C(CC1CO1)CC1CO1
InChIInChI=1S/C17H20O4/c1-12(7-17(18)21-14-5-3-2-4-6-14)13(8-15-10-19-15)9-16-11-20-16/h2-7,13,15-16H,8-11H2,1H3
InChIKeyVIDLQBOVNASWMZ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.73
Rot. Bonds7

About phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate

phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate (PubChem CID 141195739) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate.

Molecular Properties

Compound Namephenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
PubChem CID141195739
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namephenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
SMILESCC(=CC(=O)Oc1ccccc1)C(CC1CO1)CC1CO1
InChIInChI=1S/C17H20O4/c1-12(7-17(18)21-14-5-3-2-4-6-14)13(8-15-10-19-15)9-16-11-20-16/h2-7,13,15-16H,8-11H2,1H3
InChIKeyVIDLQBOVNASWMZ-UHFFFAOYSA-N
XLogP2.73
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The IUPAC name of phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate (CID 141195739) is phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate.
What is the SMILES notation for phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The canonical SMILES for phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate is CC(=CC(=O)Oc1ccccc1)C(CC1CO1)CC1CO1.
What is the InChIKey of phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The InChIKey is VIDLQBOVNASWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-12(7-17(18)21-14-5-3-2-4-6-14)13(8-15-10-19-15)9-16-11-20-16/h2-7,13,15-16H,8-11H2,1H3.
What are the key properties of phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate is sourced from PubChem (CID 141195739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).