3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid

C13H14O4 — CID 69212456

IUPAC3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
SMILESC=CCc1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C13H14O4/c1-3-4-10-7-9(5-6-12(14)15)8-11(17-2)13(10)16/h3,5-8,16H,1,4H2,2H3,(H,14,15)
InChIKeyBWUADYZMIPGTNI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid

3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid (PubChem CID 69212456) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
PubChem CID69212456
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
SMILESC=CCc1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C13H14O4/c1-3-4-10-7-9(5-6-12(14)15)8-11(17-2)13(10)16/h3,5-8,16H,1,4H2,2H3,(H,14,15)
InChIKeyBWUADYZMIPGTNI-UHFFFAOYSA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 48922678
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(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
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]guanidine
CID 168592929
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
4-ethenyl-2-ethyl-6-methoxyphenol
CID 175119671
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid (CID 69212456) is 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid is C=CCc1cc(C=CC(=O)O)cc(OC)c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid?
The InChIKey is BWUADYZMIPGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-4-10-7-9(5-6-12(14)15)8-11(17-2)13(10)16/h3,5-8,16H,1,4H2,2H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid?
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid is sourced from PubChem (CID 69212456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).