3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid

C34H40O10 — CID 19421934

About 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid

3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid (PubChem CID 19421934) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid
• PubChem CID: 19421934
• Molecular Formula: C34H40O10
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.26
• IUPAC Name: 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid
• SMILES: CCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)O)c3)c2CCC(=O)O)ccc(C2(C)OCCO2)c1OC
• InChI: InChI=1S/C34H40O10/c1-4-8-26-30(15-14-27(32(26)39-3)34(2)43-19-20-44-34)41-18-7-17-40-28-11-6-12-29(25(28)13-16-31(35)36)42-22-23-9-5-10-24(21-23)33(37)38/h5-6,9-12,14-15,21H,4,7-8,13,16-20,22H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: VLJKKQKWWVTKAG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid (CID 19421934) is 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid is CCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)O)c3)c2CCC(=O)O)ccc(C2(C)OCCO2)c1OC.

What is the InChIKey of 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid?

The InChIKey is VLJKKQKWWVTKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O10/c1-4-8-26-30(15-14-27(32(26)39-3)34(2)43-19-20-44-34)41-18-7-17-40-28-11-6-12-29(25(28)13-16-31(35)36)42-22-23-9-5-10-24(21-23)33(37)38/h5-6,9-12,14-15,21H,4,7-8,13,16-20,22H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid?

3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid has a molecular weight of 608.68 g/mol, XLogP of 6.01, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 19421934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).