phenol;propan-2-one

C9H12O2 — CID 54464289

IUPACphenol;propan-2-one
SMILESCC(C)=O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5,7H;1-2H3
InChIKeyXDTRNDKYILNOAP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.99
Rot. Bonds

About phenol;propan-2-one

phenol;propan-2-one (PubChem CID 54464289) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is phenol;propan-2-one.

Molecular Properties

Compound Namephenol;propan-2-one
PubChem CID54464289
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namephenol;propan-2-one
SMILESCC(C)=O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5,7H;1-2H3
InChIKeyXDTRNDKYILNOAP-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenol;propan-2-one?
The IUPAC name of phenol;propan-2-one (CID 54464289) is phenol;propan-2-one.
What is the SMILES notation for phenol;propan-2-one?
The canonical SMILES for phenol;propan-2-one is CC(C)=O.Oc1ccccc1.
What is the InChIKey of phenol;propan-2-one?
The InChIKey is XDTRNDKYILNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5,7H;1-2H3.
What are the key properties of phenol;propan-2-one?
phenol;propan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;propan-2-one is sourced from PubChem (CID 54464289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).