2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid

C14H16O6 — CID 67325524

IUPAC2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
SMILESC=CCc1ccc(OC(=O)CC(O)C(=O)O)c(OC)c1
InChIInChI=1S/C14H16O6/c1-3-4-9-5-6-11(12(7-9)19-2)20-13(16)8-10(15)14(17)18/h3,5-7,10,15H,1,4,8H2,2H3,(H,17,18)
InChIKeyIWOAHYHVSXIHHQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.16
Rot. Bonds7

About 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid

2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid (PubChem CID 67325524) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
PubChem CID67325524
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
SMILESC=CCc1ccc(OC(=O)CC(O)C(=O)O)c(OC)c1
InChIInChI=1S/C14H16O6/c1-3-4-9-5-6-11(12(7-9)19-2)20-13(16)8-10(15)14(17)18/h3,5-7,10,15H,1,4,8H2,2H3,(H,17,18)
InChIKeyIWOAHYHVSXIHHQ-UHFFFAOYSA-N
XLogP1.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 88995763
(4-formyl-2-methoxyphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 174832447
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
CID 122605306
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-(2-methoxy-4-prop-2-enylphenoxy)ethene-1,1-diol
CID 146301981

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid (CID 67325524) is 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid is C=CCc1ccc(OC(=O)CC(O)C(=O)O)c(OC)c1.
What is the InChIKey of 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid?
The InChIKey is IWOAHYHVSXIHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-3-4-9-5-6-11(12(7-9)19-2)20-13(16)8-10(15)14(17)18/h3,5-7,10,15H,1,4,8H2,2H3,(H,17,18).
What are the key properties of 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid?
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 67325524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).