butan-2-one;ethane-1,2-diol

C6H14O3 — CID 86639476

IUPACbutan-2-one;ethane-1,2-diol
SMILESCCC(C)=O.OCCO
InChIInChI=1S/C4H8O.C2H6O2/c1-3-4(2)5;3-1-2-4/h3H2,1-2H3;3-4H,1-2H2
InChIKeyPTORNGPDBUCLLR-UHFFFAOYSA-N
MW134.17 g/mol
LogP-0.04
Rot. Bonds2

About butan-2-one;ethane-1,2-diol

butan-2-one;ethane-1,2-diol (PubChem CID 86639476) has the molecular formula C6H14O3 and a molecular weight of 134.17 g/mol. Its IUPAC name is butan-2-one;ethane-1,2-diol.

Molecular Properties

Compound Namebutan-2-one;ethane-1,2-diol
PubChem CID86639476
Molecular FormulaC6H14O3
Molecular Weight134.17 g/mol
Exact Mass134.09
IUPAC Namebutan-2-one;ethane-1,2-diol
SMILESCCC(C)=O.OCCO
InChIInChI=1S/C4H8O.C2H6O2/c1-3-4(2)5;3-1-2-4/h3H2,1-2H3;3-4H,1-2H2
InChIKeyPTORNGPDBUCLLR-UHFFFAOYSA-N
XLogP-0.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane-1,2-diol?
The IUPAC name of butan-2-one;ethane-1,2-diol (CID 86639476) is butan-2-one;ethane-1,2-diol.
What is the SMILES notation for butan-2-one;ethane-1,2-diol?
The canonical SMILES for butan-2-one;ethane-1,2-diol is CCC(C)=O.OCCO.
What is the InChIKey of butan-2-one;ethane-1,2-diol?
The InChIKey is PTORNGPDBUCLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H6O2/c1-3-4(2)5;3-1-2-4/h3H2,1-2H3;3-4H,1-2H2.
What are the key properties of butan-2-one;ethane-1,2-diol?
butan-2-one;ethane-1,2-diol has a molecular weight of 134.17 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane-1,2-diol is sourced from PubChem (CID 86639476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).