disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)

C60H66Na2O14 — CID 161423633

About disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)

disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate) (PubChem CID 161423633) has the molecular formula C60H66Na2O14 and a molecular weight of 1057.15 g/mol. Its IUPAC name is disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate).

Molecular Properties

• Compound Name: disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)
• PubChem CID: 161423633
• Molecular Formula: C60H66Na2O14
• Molecular Weight: 1057.15 g/mol
• Exact Mass: 1056.42
• IUPAC Name: disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)
• SMILES: CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCc1ccccc1C(=O)[O-].CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCc1ccccc1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/2C30H34O7.2Na/c2*1-4-10-24-27(13-8-14-28(24)37-19-22-11-6-7-12-23(22)30(33)34)35-15-9-16-36-29-18-26(32)25(20(3)31)17-21(29)5-2;;/h2*6-8,11-14,17-18,32H,4-5,9-10,15-16,19H2,1-3H3,(H,33,34);;/q;;2*+1/p-2
• InChIKey: VXBILYXKAKEESE-UHFFFAOYSA-L
• XLogP: 3.81
• TPSA: 210.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.15
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)?

The IUPAC name of disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate) (CID 161423633) is disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate).

What is the SMILES notation for disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)?

The canonical SMILES for disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate) is CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCc1ccccc1C(=O)[O-].CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCc1ccccc1C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)?

The InChIKey is VXBILYXKAKEESE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H34O7.2Na/c2*1-4-10-24-27(13-8-14-28(24)37-19-22-11-6-7-12-23(22)30(33)34)35-15-9-16-36-29-18-26(32)25(20(3)31)17-21(29)5-2;;/h2*6-8,11-14,17-18,32H,4-5,9-10,15-16,19H2,1-3H3,(H,33,34);;/q;;2*+1/p-2.

What are the key properties of disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)?

disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate) has a molecular weight of 1057.15 g/mol, XLogP of 3.81, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate) is sourced from PubChem (CID 161423633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).