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

C11H12O5 — CID 637775

IUPAC(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIInChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
InChIKeyPCMORTLOPMLEFB-ONEGZZNKSA-N
MW224.21 g/mol
LogP1.51
Rot. Bonds4

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

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 637775) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID637775
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIInChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
InChIKeyPCMORTLOPMLEFB-ONEGZZNKSA-N
XLogP1.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CID 637775) is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is PCMORTLOPMLEFB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 637775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).