Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane

C₁₂H₃₁O₇- — CID 159788755

About Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane

Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane (PubChem CID 159788755) has the molecular formula C₁₂H₃₁O₇- and a molecular weight of 287.37 g/mol. Its IUPAC name is ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane.

Molecular Properties

• Compound Name: Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane
• PubChem CID: 159788755
• Molecular Formula: C₁₂H₃₁O₇-
• Molecular Weight: 287.37 g/mol
• Exact Mass: 287.21
• IUPAC Name: ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane
• SMILES: C.C.C1CO1.OCCO.[O-]CCOCCOCCO
• InChI: InChI=1S/C6H13O4.C2H6O2.C2H4O.2CH4/c7-1-3-9-5-6-10-4-2-8;3-1-2-4;1-2-3-1;;/h7H,1-6H2;3-4H,1-2H2;1-2H2;2*1H4/q-1
• InChIKey: NIHDHYZGMGTOMQ-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 114.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.37
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane?

The IUPAC name of Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane (CID 159788755) is ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane.

What is the SMILES notation for Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane?

The canonical SMILES for Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane is C.C.C1CO1.OCCO.[O-]CCOCCOCCO.

What is the InChIKey of Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane?

The InChIKey is NIHDHYZGMGTOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4.C2H6O2.C2H4O.2CH4/c7-1-3-9-5-6-10-4-2-8;3-1-2-4;1-2-3-1;;/h7H,1-6H2;3-4H,1-2H2;1-2H2;2*1H4/q-1;;;;.

What are the key properties of Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane?

Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane has a molecular weight of 287.37 g/mol, XLogP of -1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanolate;methane;oxirane is sourced from PubChem (CID 159788755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159788755 — identifiers, structure, computed properties (public domain)

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