methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate

C13H14O4 — CID 169479364

IUPACmethyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(O)c(C(C)=O)cc1C
InChIInChI=1S/C13H14O4/c1-8-6-11(9(2)14)12(15)7-10(8)4-5-13(16)17-3/h4-7,15H,1-3H3
InChIKeyJPDGAYKKNIPWAA-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate

methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate (PubChem CID 169479364) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate
PubChem CID169479364
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(O)c(C(C)=O)cc1C
InChIInChI=1S/C13H14O4/c1-8-6-11(9(2)14)12(15)7-10(8)4-5-13(16)17-3/h4-7,15H,1-3H3
InChIKeyJPDGAYKKNIPWAA-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl 3-(6-fluoro-4-methyl-3-pyridinyl)prop-2-enoate
CID 169478778
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate
CID 159221128
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate (CID 169479364) is methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate is COC(=O)C=Cc1cc(O)c(C(C)=O)cc1C.
What is the InChIKey of methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate?
The InChIKey is JPDGAYKKNIPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-6-11(9(2)14)12(15)7-10(8)4-5-13(16)17-3/h4-7,15H,1-3H3.
What are the key properties of methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate?
methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 169479364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).