pentan-2-one;propane-1,2,3-triol

C8H18O4 — CID 86639488

IUPACpentan-2-one;propane-1,2,3-triol
SMILESCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C5H10O.C3H8O3/c1-3-4-5(2)6;4-1-3(6)2-5/h3-4H2,1-2H3;3-6H,1-2H2
InChIKeyJWQNPBVSDJHOBD-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.29
Rot. Bonds4

About pentan-2-one;propane-1,2,3-triol

pentan-2-one;propane-1,2,3-triol (PubChem CID 86639488) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is pentan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Namepentan-2-one;propane-1,2,3-triol
PubChem CID86639488
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namepentan-2-one;propane-1,2,3-triol
SMILESCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C5H10O.C3H8O3/c1-3-4-5(2)6;4-1-3(6)2-5/h3-4H2,1-2H3;3-6H,1-2H2
InChIKeyJWQNPBVSDJHOBD-UHFFFAOYSA-N
XLogP-0.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze pentan-2-one;propane-1,2,3-triol 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 pentan-2-one;propane-1,2,3-triol?
The IUPAC name of pentan-2-one;propane-1,2,3-triol (CID 86639488) is pentan-2-one;propane-1,2,3-triol.
What is the SMILES notation for pentan-2-one;propane-1,2,3-triol?
The canonical SMILES for pentan-2-one;propane-1,2,3-triol is CCCC(C)=O.OCC(O)CO.
What is the InChIKey of pentan-2-one;propane-1,2,3-triol?
The InChIKey is JWQNPBVSDJHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C3H8O3/c1-3-4-5(2)6;4-1-3(6)2-5/h3-4H2,1-2H3;3-6H,1-2H2.
What are the key properties of pentan-2-one;propane-1,2,3-triol?
pentan-2-one;propane-1,2,3-triol has a molecular weight of 178.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 86639488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).