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

C6H12O4 — CID 87312278

IUPACbutane-2,3-dione;ethane-1,2-diol
SMILESCC(=O)C(C)=O.OCCO
InChIInChI=1S/C4H6O2.C2H6O2/c1-3(5)4(2)6;3-1-2-4/h1-2H3;3-4H,1-2H2
InChIKeyKIOOYBFMWDJJBT-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.86
Rot. Bonds2

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

butane-2,3-dione;ethane-1,2-diol (PubChem CID 87312278) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is butane-2,3-dione;ethane-1,2-diol.

Molecular Properties

Compound Namebutane-2,3-dione;ethane-1,2-diol
PubChem CID87312278
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Namebutane-2,3-dione;ethane-1,2-diol
SMILESCC(=O)C(C)=O.OCCO
InChIInChI=1S/C4H6O2.C2H6O2/c1-3(5)4(2)6;3-1-2-4/h1-2H3;3-4H,1-2H2
InChIKeyKIOOYBFMWDJJBT-UHFFFAOYSA-N
XLogP-0.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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;ethane-1,2-diol?
The IUPAC name of butane-2,3-dione;ethane-1,2-diol (CID 87312278) is butane-2,3-dione;ethane-1,2-diol.
What is the SMILES notation for butane-2,3-dione;ethane-1,2-diol?
The canonical SMILES for butane-2,3-dione;ethane-1,2-diol is CC(=O)C(C)=O.OCCO.
What is the InChIKey of butane-2,3-dione;ethane-1,2-diol?
The InChIKey is KIOOYBFMWDJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O2/c1-3(5)4(2)6;3-1-2-4/h1-2H3;3-4H,1-2H2.
What are the key properties of butane-2,3-dione;ethane-1,2-diol?
butane-2,3-dione;ethane-1,2-diol has a molecular weight of 148.16 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;ethane-1,2-diol is sourced from PubChem (CID 87312278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).