2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol

C9H20O4 — CID 552093

IUPAC2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol
SMILESCCOC(C)OC(CO)C(C)CO
InChIInChI=1S/C9H20O4/c1-4-12-8(3)13-9(6-11)7(2)5-10/h7-11H,4-6H2,1-3H3
InChIKeyOYPWKWJAADGNEO-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.37
Rot. Bonds7

About 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol

2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol (PubChem CID 552093) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol
PubChem CID552093
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol
SMILESCCOC(C)OC(CO)C(C)CO
InChIInChI=1S/C9H20O4/c1-4-12-8(3)13-9(6-11)7(2)5-10/h7-11H,4-6H2,1-3H3
InChIKeyOYPWKWJAADGNEO-UHFFFAOYSA-N
XLogP0.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol?
The IUPAC name of 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol (CID 552093) is 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol?
The canonical SMILES for 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol is CCOC(C)OC(CO)C(C)CO.
What is the InChIKey of 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol?
The InChIKey is OYPWKWJAADGNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-4-12-8(3)13-9(6-11)7(2)5-10/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol?
2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol has a molecular weight of 192.25 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethoxy)-3-methylbutane-1,4-diol is sourced from PubChem (CID 552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).