butan-2-one;methanol;hydrate

C5H14O3 — CID 18949731

IUPACbutan-2-one;methanol;hydrate
SMILESCCC(C)=O.CO.O
InChIInChI=1S/C4H8O.CH4O.H2O/c1-3-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2
InChIKeyPQKXUCRKQUTUPW-UHFFFAOYSA-N
MW122.16 g/mol
LogP-0.23
Rot. Bonds1

About butan-2-one;methanol;hydrate

butan-2-one;methanol;hydrate (PubChem CID 18949731) has the molecular formula C5H14O3 and a molecular weight of 122.16 g/mol. Its IUPAC name is butan-2-one;methanol;hydrate.

Molecular Properties

Compound Namebutan-2-one;methanol;hydrate
PubChem CID18949731
Molecular FormulaC5H14O3
Molecular Weight122.16 g/mol
Exact Mass122.09
IUPAC Namebutan-2-one;methanol;hydrate
SMILESCCC(C)=O.CO.O
InChIInChI=1S/C4H8O.CH4O.H2O/c1-3-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2
InChIKeyPQKXUCRKQUTUPW-UHFFFAOYSA-N
XLogP-0.23
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;methanol;hydrate?
The IUPAC name of butan-2-one;methanol;hydrate (CID 18949731) is butan-2-one;methanol;hydrate.
What is the SMILES notation for butan-2-one;methanol;hydrate?
The canonical SMILES for butan-2-one;methanol;hydrate is CCC(C)=O.CO.O.
What is the InChIKey of butan-2-one;methanol;hydrate?
The InChIKey is PQKXUCRKQUTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CH4O.H2O/c1-3-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2.
What are the key properties of butan-2-one;methanol;hydrate?
butan-2-one;methanol;hydrate has a molecular weight of 122.16 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methanol;hydrate is sourced from PubChem (CID 18949731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).