4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid

C13H16O5 — CID 175346635

IUPAC4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
SMILESCOc1cc(C=C(CC(C)O)C(=O)O)ccc1O
InChIInChI=1S/C13H16O5/c1-8(14)5-10(13(16)17)6-9-3-4-11(15)12(7-9)18-2/h3-4,6-8,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyZLMNURMHXKZKHE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds5

About 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid

4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid (PubChem CID 175346635) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
PubChem CID175346635
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
SMILESCOc1cc(C=C(CC(C)O)C(=O)O)ccc1O
InChIInChI=1S/C13H16O5/c1-8(14)5-10(13(16)17)6-9-3-4-11(15)12(7-9)18-2/h3-4,6-8,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyZLMNURMHXKZKHE-UHFFFAOYSA-N
XLogP1.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 88545845

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid?
The IUPAC name of 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid (CID 175346635) is 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid?
The canonical SMILES for 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid is COc1cc(C=C(CC(C)O)C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid?
The InChIKey is ZLMNURMHXKZKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(14)5-10(13(16)17)6-9-3-4-11(15)12(7-9)18-2/h3-4,6-8,14-15H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid?
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid is sourced from PubChem (CID 175346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).