(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid

C12H14O5 — CID 170873128

IUPAC(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)cc(O)c1OC
InChIInChI=1S/C12H14O5/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6,13H,1-3H3,(H,14,15)/b7-4+
InChIKeyQBIVIMKBOYRYJV-QPJJXVBHSA-N
MW238.24 g/mol
LogP1.90
Rot. Bonds4

About (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873128) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873128
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)cc(O)c1OC
InChIInChI=1S/C12H14O5/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6,13H,1-3H3,(H,14,15)/b7-4+
InChIKeyQBIVIMKBOYRYJV-QPJJXVBHSA-N
XLogP1.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
5-[(E)-3-hydroxyprop-1-enyl]-2,3-dimethoxyphenol
CID 14830746
acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
CID 71416233
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
CID 122687374
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid (CID 170873128) is (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid is COc1cc(/C=C(\C)C(=O)O)cc(O)c1OC.
What is the InChIKey of (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is QBIVIMKBOYRYJV-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6,13H,1-3H3,(H,14,15)/b7-4+.
What are the key properties of (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).