1-hydroxypropan-2-one;dihydrate

C3H10O4 — CID 87429435

IUPAC1-hydroxypropan-2-one;dihydrate
SMILESCC(=O)CO.O.O
InChIInChI=1S/C3H6O2.2H2O/c1-3(5)2-4;;/h4H,2H2,1H3;2*1H2
InChIKeyHPGFUGUVPJRVEN-UHFFFAOYSA-N
MW110.11 g/mol
LogP-2.08
Rot. Bonds1

About 1-hydroxypropan-2-one;dihydrate

1-hydroxypropan-2-one;dihydrate (PubChem CID 87429435) has the molecular formula C3H10O4 and a molecular weight of 110.11 g/mol. Its IUPAC name is 1-hydroxypropan-2-one;dihydrate.

Molecular Properties

Compound Name1-hydroxypropan-2-one;dihydrate
PubChem CID87429435
Molecular FormulaC3H10O4
Molecular Weight110.11 g/mol
Exact Mass110.06
IUPAC Name1-hydroxypropan-2-one;dihydrate
SMILESCC(=O)CO.O.O
InChIInChI=1S/C3H6O2.2H2O/c1-3(5)2-4;;/h4H,2H2,1H3;2*1H2
InChIKeyHPGFUGUVPJRVEN-UHFFFAOYSA-N
XLogP-2.08
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-one;dihydrate?
The IUPAC name of 1-hydroxypropan-2-one;dihydrate (CID 87429435) is 1-hydroxypropan-2-one;dihydrate.
What is the SMILES notation for 1-hydroxypropan-2-one;dihydrate?
The canonical SMILES for 1-hydroxypropan-2-one;dihydrate is CC(=O)CO.O.O.
What is the InChIKey of 1-hydroxypropan-2-one;dihydrate?
The InChIKey is HPGFUGUVPJRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.2H2O/c1-3(5)2-4;;/h4H,2H2,1H3;2*1H2.
What are the key properties of 1-hydroxypropan-2-one;dihydrate?
1-hydroxypropan-2-one;dihydrate has a molecular weight of 110.11 g/mol, XLogP of -2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-one;dihydrate is sourced from PubChem (CID 87429435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).