cyclohexanone;propane-1,2,3-triol

C9H18O4 — CID 18950040

IUPACcyclohexanone;propane-1,2,3-triol
SMILESO=C1CCCCC1.OCC(O)CO
InChIInChI=1S/C6H10O.C3H8O3/c7-6-4-2-1-3-5-6;4-1-3(6)2-5/h1-5H2;3-6H,1-2H2
InChIKeyYBONAIZUCIZNMU-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.15
Rot. Bonds2

About cyclohexanone;propane-1,2,3-triol

cyclohexanone;propane-1,2,3-triol (PubChem CID 18950040) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is cyclohexanone;propane-1,2,3-triol.

Molecular Properties

Compound Namecyclohexanone;propane-1,2,3-triol
PubChem CID18950040
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namecyclohexanone;propane-1,2,3-triol
SMILESO=C1CCCCC1.OCC(O)CO
InChIInChI=1S/C6H10O.C3H8O3/c7-6-4-2-1-3-5-6;4-1-3(6)2-5/h1-5H2;3-6H,1-2H2
InChIKeyYBONAIZUCIZNMU-UHFFFAOYSA-N
XLogP-0.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;propane-1,2,3-triol?
The IUPAC name of cyclohexanone;propane-1,2,3-triol (CID 18950040) is cyclohexanone;propane-1,2,3-triol.
What is the SMILES notation for cyclohexanone;propane-1,2,3-triol?
The canonical SMILES for cyclohexanone;propane-1,2,3-triol is O=C1CCCCC1.OCC(O)CO.
What is the InChIKey of cyclohexanone;propane-1,2,3-triol?
The InChIKey is YBONAIZUCIZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H8O3/c7-6-4-2-1-3-5-6;4-1-3(6)2-5/h1-5H2;3-6H,1-2H2.
What are the key properties of cyclohexanone;propane-1,2,3-triol?
cyclohexanone;propane-1,2,3-triol has a molecular weight of 190.24 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;propane-1,2,3-triol is sourced from PubChem (CID 18950040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).