1-hydroxypropan-2-one;phenol

C9H12O3 — CID 67783305

IUPAC1-hydroxypropan-2-one;phenol
SMILESCC(=O)CO.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5,7H;4H,2H2,1H3
InChIKeyBBYHSAWKTQIPDE-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.96
Rot. Bonds1

About 1-hydroxypropan-2-one;phenol

1-hydroxypropan-2-one;phenol (PubChem CID 67783305) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-hydroxypropan-2-one;phenol.

Molecular Properties

Compound Name1-hydroxypropan-2-one;phenol
PubChem CID67783305
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-hydroxypropan-2-one;phenol
SMILESCC(=O)CO.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5,7H;4H,2H2,1H3
InChIKeyBBYHSAWKTQIPDE-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-one;phenol?
The IUPAC name of 1-hydroxypropan-2-one;phenol (CID 67783305) is 1-hydroxypropan-2-one;phenol.
What is the SMILES notation for 1-hydroxypropan-2-one;phenol?
The canonical SMILES for 1-hydroxypropan-2-one;phenol is CC(=O)CO.Oc1ccccc1.
What is the InChIKey of 1-hydroxypropan-2-one;phenol?
The InChIKey is BBYHSAWKTQIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H6O2/c7-6-4-2-1-3-5-6;1-3(5)2-4/h1-5,7H;4H,2H2,1H3.
What are the key properties of 1-hydroxypropan-2-one;phenol?
1-hydroxypropan-2-one;phenol has a molecular weight of 168.19 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-one;phenol is sourced from PubChem (CID 67783305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).