acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C13H14O6 — CID 87453578

IUPACacetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)=O)cc(OC)c1O
InChIInChI=1S/C13H14O6/c1-8(14)19-12(15)5-4-9-6-10(17-2)13(16)11(7-9)18-3/h4-7,16H,1-3H3
InChIKeyMZEYGAVUEYKNGU-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.51
Rot. Bonds4

About acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 87453578) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameacetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID87453578
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Nameacetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)=O)cc(OC)c1O
InChIInChI=1S/C13H14O6/c1-8(14)19-12(15)5-4-9-6-10(17-2)13(16)11(7-9)18-3/h4-7,16H,1-3H3
InChIKeyMZEYGAVUEYKNGU-UHFFFAOYSA-N
XLogP1.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
CID 172560349
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 87453578) is acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC(C)=O)cc(OC)c1O.
What is the InChIKey of acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MZEYGAVUEYKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(14)19-12(15)5-4-9-6-10(17-2)13(16)11(7-9)18-3/h4-7,16H,1-3H3.
What are the key properties of acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 266.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 87453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).