4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid

C26H30O11 — CID 67322662

About 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid

4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid (PubChem CID 67322662) has the molecular formula C26H30O11 and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid
• PubChem CID: 67322662
• Molecular Formula: C26H30O11
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid
• SMILES: O=C(O)c1ccc(C=C(O)C(CO)(COCC(CO)(CO)CO)C(O)=Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C26H30O11/c27-11-25(12-28,13-29)15-37-16-26(14-30,21(31)9-17-1-5-19(6-2-17)23(33)34)22(32)10-18-3-7-20(8-4-18)24(35)36/h1-10,27-32H,11-16H2,(H,33,34)(H,35,36)
• InChIKey: FNXRWMISFMISQD-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 205.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid?

The IUPAC name of 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid (CID 67322662) is 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid.

What is the SMILES notation for 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid?

The canonical SMILES for 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid is O=C(O)c1ccc(C=C(O)C(CO)(COCC(CO)(CO)CO)C(O)=Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid?

The InChIKey is FNXRWMISFMISQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O11/c27-11-25(12-28,13-29)15-37-16-26(14-30,21(31)9-17-1-5-19(6-2-17)23(33)34)22(32)10-18-3-7-20(8-4-18)24(35)36/h1-10,27-32H,11-16H2,(H,33,34)(H,35,36).

What are the key properties of 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid?

4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid has a molecular weight of 518.52 g/mol, XLogP of 1.54, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-carboxyphenyl)-2,4-dihydroxy-3-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-(hydroxymethyl)penta-1,4-dienyl]benzoic acid is sourced from PubChem (CID 67322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).