butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C10H20O6 — CID 87864998

IUPACbutane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCC(=O)C(C)=O.OCCOCCOCCO
InChIInChI=1S/C6H14O4.C4H6O2/c7-1-3-9-5-6-10-4-2-8;1-3(5)4(2)6/h7-8H,1-6H2;1-2H3
InChIKeyIKUJKNCTJDIDCV-UHFFFAOYSA-N
MW236.26 g/mol
LogP-0.83
Rot. Bonds8

About butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 87864998) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Namebutane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID87864998
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namebutane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCC(=O)C(C)=O.OCCOCCOCCO
InChIInChI=1S/C6H14O4.C4H6O2/c7-1-3-9-5-6-10-4-2-8;1-3(5)4(2)6/h7-8H,1-6H2;1-2H3
InChIKeyIKUJKNCTJDIDCV-UHFFFAOYSA-N
XLogP-0.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 87864998) is butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CC(=O)C(C)=O.OCCOCCOCCO.
What is the InChIKey of butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is IKUJKNCTJDIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.C4H6O2/c7-1-3-9-5-6-10-4-2-8;1-3(5)4(2)6/h7-8H,1-6H2;1-2H3.
What are the key properties of butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 236.26 g/mol, XLogP of -0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 87864998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).