methanol;bis(propan-2-one);hydrate

C7H18O4 — CID 22666161

IUPACmethanol;bis(propan-2-one);hydrate
SMILESCC(C)=O.CC(C)=O.CO.O
InChIInChI=1S/2C3H6O.CH4O.H2O/c2*1-3(2)4;1-2;/h2*1-2H3;2H,1H3;1H2
InChIKeyGDVIOWJSPSEQKV-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.03
Rot. Bonds

About methanol;bis(propan-2-one);hydrate

methanol;bis(propan-2-one);hydrate (PubChem CID 22666161) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is methanol;bis(propan-2-one);hydrate.

Molecular Properties

Compound Namemethanol;bis(propan-2-one);hydrate
PubChem CID22666161
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Namemethanol;bis(propan-2-one);hydrate
SMILESCC(C)=O.CC(C)=O.CO.O
InChIInChI=1S/2C3H6O.CH4O.H2O/c2*1-3(2)4;1-2;/h2*1-2H3;2H,1H3;1H2
InChIKeyGDVIOWJSPSEQKV-UHFFFAOYSA-N
XLogP-0.03
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methanol;bis(propan-2-one);hydrate?
The IUPAC name of methanol;bis(propan-2-one);hydrate (CID 22666161) is methanol;bis(propan-2-one);hydrate.
What is the SMILES notation for methanol;bis(propan-2-one);hydrate?
The canonical SMILES for methanol;bis(propan-2-one);hydrate is CC(C)=O.CC(C)=O.CO.O.
What is the InChIKey of methanol;bis(propan-2-one);hydrate?
The InChIKey is GDVIOWJSPSEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O.CH4O.H2O/c2*1-3(2)4;1-2;/h2*1-2H3;2H,1H3;1H2.
What are the key properties of methanol;bis(propan-2-one);hydrate?
methanol;bis(propan-2-one);hydrate has a molecular weight of 166.22 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(propan-2-one);hydrate is sourced from PubChem (CID 22666161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).