2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

C28H40O10 — CID 160659337

About 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 160659337) has the molecular formula C28H40O10 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
• PubChem CID: 160659337
• Molecular Formula: C28H40O10
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
• SMILES: C.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.O=C(O)COCCOCC(=O)O.[H][2H]
• InChI: InChI=1S/C21H24O4.C6H10O6.CH4.H2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;7-5(8)3-11-1-2-12-4-6(9)10;;/h3-10,19-20H,11-14H2,1-2H3;1-4H2,(H,7,8)(H,9,10);1H4;1H/i;;;1+1
• InChIKey: RLLTWZGMYDGEMF-SGNQUONSSA-N
• XLogP: 3.64
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 160659337) is 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is C.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.O=C(O)COCCOCC(=O)O.[H][2H].

What is the InChIKey of 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The InChIKey is RLLTWZGMYDGEMF-SGNQUONSSA-N. The full InChI is InChI=1S/C21H24O4.C6H10O6.CH4.H2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;7-5(8)3-11-1-2-12-4-6(9)10;;/h3-10,19-20H,11-14H2,1-2H3;1-4H2,(H,7,8)(H,9,10);1H4;1H/i;;;1+1.

What are the key properties of 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?

2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 537.62 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 160659337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).