1-hydroxypropan-2-one;hexahydrate

C3H18O8 — CID 173077690

IUPAC1-hydroxypropan-2-one;hexahydrate
SMILESCC(=O)CO.O.O.O.O.O.O
InChIInChI=1S/C3H6O2.6H2O/c1-3(5)2-4;;;;;;/h4H,2H2,1H3;6*1H2
InChIKeyCLJYBHIQKVVZCX-UHFFFAOYSA-N
MW182.17 g/mol
LogP-5.38
Rot. Bonds1

About 1-hydroxypropan-2-one;hexahydrate

1-hydroxypropan-2-one;hexahydrate (PubChem CID 173077690) has the molecular formula C3H18O8 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-hydroxypropan-2-one;hexahydrate.

Molecular Properties

Compound Name1-hydroxypropan-2-one;hexahydrate
PubChem CID173077690
Molecular FormulaC3H18O8
Molecular Weight182.17 g/mol
Exact Mass182.10
IUPAC Name1-hydroxypropan-2-one;hexahydrate
SMILESCC(=O)CO.O.O.O.O.O.O
InChIInChI=1S/C3H6O2.6H2O/c1-3(5)2-4;;;;;;/h4H,2H2,1H3;6*1H2
InChIKeyCLJYBHIQKVVZCX-UHFFFAOYSA-N
XLogP-5.38
TPSA226.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-5.38
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;hexahydrate?
The IUPAC name of 1-hydroxypropan-2-one;hexahydrate (CID 173077690) is 1-hydroxypropan-2-one;hexahydrate.
What is the SMILES notation for 1-hydroxypropan-2-one;hexahydrate?
The canonical SMILES for 1-hydroxypropan-2-one;hexahydrate is CC(=O)CO.O.O.O.O.O.O.
What is the InChIKey of 1-hydroxypropan-2-one;hexahydrate?
The InChIKey is CLJYBHIQKVVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.6H2O/c1-3(5)2-4;;;;;;/h4H,2H2,1H3;6*1H2.
What are the key properties of 1-hydroxypropan-2-one;hexahydrate?
1-hydroxypropan-2-one;hexahydrate has a molecular weight of 182.17 g/mol, XLogP of -5.38, 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;hexahydrate is sourced from PubChem (CID 173077690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).