cyclohexanone;propane-1,2-diol

C9H18O3 — CID 118982098

IUPACcyclohexanone;propane-1,2-diol
SMILESCC(O)CO.O=C1CCCCC1
InChIInChI=1S/C6H10O.C3H8O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5H2;3-5H,2H2,1H3
InChIKeyPEURWGJLPWOZNR-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.88
Rot. Bonds1

About cyclohexanone;propane-1,2-diol

cyclohexanone;propane-1,2-diol (PubChem CID 118982098) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is cyclohexanone;propane-1,2-diol.

Molecular Properties

Compound Namecyclohexanone;propane-1,2-diol
PubChem CID118982098
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namecyclohexanone;propane-1,2-diol
SMILESCC(O)CO.O=C1CCCCC1
InChIInChI=1S/C6H10O.C3H8O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5H2;3-5H,2H2,1H3
InChIKeyPEURWGJLPWOZNR-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;propane-1,2-diol?
The IUPAC name of cyclohexanone;propane-1,2-diol (CID 118982098) is cyclohexanone;propane-1,2-diol.
What is the SMILES notation for cyclohexanone;propane-1,2-diol?
The canonical SMILES for cyclohexanone;propane-1,2-diol is CC(O)CO.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;propane-1,2-diol?
The InChIKey is PEURWGJLPWOZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H8O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5H2;3-5H,2H2,1H3.
What are the key properties of cyclohexanone;propane-1,2-diol?
cyclohexanone;propane-1,2-diol has a molecular weight of 174.24 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;propane-1,2-diol is sourced from PubChem (CID 118982098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).