methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate

C13H14O5 — CID 70257408

IUPACmethyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C/O)Oc1cc(C(C)=O)ccc1C
InChIInChI=1S/C13H14O5/c1-8-4-5-10(9(2)15)6-11(8)18-12(7-14)13(16)17-3/h4-7,14H,1-3H3/b12-7-
InChIKeyASYZYXQYSVBGQH-GHXNOFRVSA-N
MW250.25 g/mol
LogP2.15
Rot. Bonds4

About methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate

methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate (PubChem CID 70257408) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
PubChem CID70257408
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C/O)Oc1cc(C(C)=O)ccc1C
InChIInChI=1S/C13H14O5/c1-8-4-5-10(9(2)15)6-11(8)18-12(7-14)13(16)17-3/h4-7,14H,1-3H3/b12-7-
InChIKeyASYZYXQYSVBGQH-GHXNOFRVSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate (CID 70257408) is methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate is COC(=O)/C(=C/O)Oc1cc(C(C)=O)ccc1C.
What is the InChIKey of methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate?
The InChIKey is ASYZYXQYSVBGQH-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-4-5-10(9(2)15)6-11(8)18-12(7-14)13(16)17-3/h4-7,14H,1-3H3/b12-7-.
What are the key properties of methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate?
methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 70257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).