[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate

C17H20O4 — CID 10869933

IUPAC[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
SMILESC=C(COC(C)=O)c1ccc(C)cc1OC(=O)/C(C)=C/C
InChIInChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+
InChIKeyYQTJNXJVGGXRFW-WUXMJOGZSA-N
MW288.34 g/mol
LogP3.44
Rot. Bonds5

About [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate

[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate (PubChem CID 10869933) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID10869933
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
SMILESC=C(COC(C)=O)c1ccc(C)cc1OC(=O)/C(C)=C/C
InChIInChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+
InChIKeyYQTJNXJVGGXRFW-WUXMJOGZSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate (CID 10869933) is [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate is C=C(COC(C)=O)c1ccc(C)cc1OC(=O)/C(C)=C/C.
What is the InChIKey of [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate?
The InChIKey is YQTJNXJVGGXRFW-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+.
What are the key properties of [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate?
[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 10869933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).