pentan-2-one;propane-1,2-diol

C8H18O3 — CID 146225480

IUPACpentan-2-one;propane-1,2-diol
SMILESCC(O)CO.CCCC(C)=O
InChIInChI=1S/C5H10O.C3H8O2/c1-3-4-5(2)6;1-3(5)2-4/h3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyGGLWPELUZIZTSC-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.74
Rot. Bonds3

About pentan-2-one;propane-1,2-diol

pentan-2-one;propane-1,2-diol (PubChem CID 146225480) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is pentan-2-one;propane-1,2-diol.

Molecular Properties

Compound Namepentan-2-one;propane-1,2-diol
PubChem CID146225480
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Namepentan-2-one;propane-1,2-diol
SMILESCC(O)CO.CCCC(C)=O
InChIInChI=1S/C5H10O.C3H8O2/c1-3-4-5(2)6;1-3(5)2-4/h3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyGGLWPELUZIZTSC-UHFFFAOYSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-2-one;propane-1,2-diol?
The IUPAC name of pentan-2-one;propane-1,2-diol (CID 146225480) is pentan-2-one;propane-1,2-diol.
What is the SMILES notation for pentan-2-one;propane-1,2-diol?
The canonical SMILES for pentan-2-one;propane-1,2-diol is CC(O)CO.CCCC(C)=O.
What is the InChIKey of pentan-2-one;propane-1,2-diol?
The InChIKey is GGLWPELUZIZTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C3H8O2/c1-3-4-5(2)6;1-3(5)2-4/h3-4H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of pentan-2-one;propane-1,2-diol?
pentan-2-one;propane-1,2-diol has a molecular weight of 162.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;propane-1,2-diol is sourced from PubChem (CID 146225480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).