butane-2,3-dione;ethane-1,2-diol;ethoxyethane

C10H22O5 — CID 87443771

IUPACbutane-2,3-dione;ethane-1,2-diol;ethoxyethane
SMILESCC(=O)C(C)=O.CCOCC.OCCO
InChIInChI=1S/C4H6O2.C4H10O.C2H6O2/c1-3(5)4(2)6;1-3-5-4-2;3-1-2-4/h1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyXGYSYCHKJONCGR-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.18
Rot. Bonds4

About butane-2,3-dione;ethane-1,2-diol;ethoxyethane

butane-2,3-dione;ethane-1,2-diol;ethoxyethane (PubChem CID 87443771) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is butane-2,3-dione;ethane-1,2-diol;ethoxyethane.

Molecular Properties

Compound Namebutane-2,3-dione;ethane-1,2-diol;ethoxyethane
PubChem CID87443771
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Namebutane-2,3-dione;ethane-1,2-diol;ethoxyethane
SMILESCC(=O)C(C)=O.CCOCC.OCCO
InChIInChI=1S/C4H6O2.C4H10O.C2H6O2/c1-3(5)4(2)6;1-3-5-4-2;3-1-2-4/h1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyXGYSYCHKJONCGR-UHFFFAOYSA-N
XLogP0.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze butane-2,3-dione;ethane-1,2-diol;ethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;ethane-1,2-diol;ethoxyethane?
The IUPAC name of butane-2,3-dione;ethane-1,2-diol;ethoxyethane (CID 87443771) is butane-2,3-dione;ethane-1,2-diol;ethoxyethane.
What is the SMILES notation for butane-2,3-dione;ethane-1,2-diol;ethoxyethane?
The canonical SMILES for butane-2,3-dione;ethane-1,2-diol;ethoxyethane is CC(=O)C(C)=O.CCOCC.OCCO.
What is the InChIKey of butane-2,3-dione;ethane-1,2-diol;ethoxyethane?
The InChIKey is XGYSYCHKJONCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H10O.C2H6O2/c1-3(5)4(2)6;1-3-5-4-2;3-1-2-4/h1-2H3;3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of butane-2,3-dione;ethane-1,2-diol;ethoxyethane?
butane-2,3-dione;ethane-1,2-diol;ethoxyethane has a molecular weight of 222.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;ethane-1,2-diol;ethoxyethane is sourced from PubChem (CID 87443771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).