phenol;propan-2-one;hydrate

C9H14O3 — CID 161159865

IUPACphenol;propan-2-one;hydrate
SMILESCC(C)=O.O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O.H2O/c7-6-4-2-1-3-5-6;1-3(2)4;/h1-5,7H;1-2H3;1H2
InChIKeyUPTXZRDNOVFONH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds

About phenol;propan-2-one;hydrate

phenol;propan-2-one;hydrate (PubChem CID 161159865) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is phenol;propan-2-one;hydrate.

Molecular Properties

Compound Namephenol;propan-2-one;hydrate
PubChem CID161159865
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namephenol;propan-2-one;hydrate
SMILESCC(C)=O.O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H6O.H2O/c7-6-4-2-1-3-5-6;1-3(2)4;/h1-5,7H;1-2H3;1H2
InChIKeyUPTXZRDNOVFONH-UHFFFAOYSA-N
XLogP1.16
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
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;hydrate?
The IUPAC name of phenol;propan-2-one;hydrate (CID 161159865) is phenol;propan-2-one;hydrate.
What is the SMILES notation for phenol;propan-2-one;hydrate?
The canonical SMILES for phenol;propan-2-one;hydrate is CC(C)=O.O.Oc1ccccc1.
What is the InChIKey of phenol;propan-2-one;hydrate?
The InChIKey is UPTXZRDNOVFONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H6O.H2O/c7-6-4-2-1-3-5-6;1-3(2)4;/h1-5,7H;1-2H3;1H2.
What are the key properties of phenol;propan-2-one;hydrate?
phenol;propan-2-one;hydrate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 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;hydrate is sourced from PubChem (CID 161159865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).