1-hydroxypropan-2-one;octahydrate

C3H22O10 — CID 173282716

IUPAC1-hydroxypropan-2-one;octahydrate
SMILESCC(=O)CO.O.O.O.O.O.O.O.O
InChIInChI=1S/C3H6O2.8H2O/c1-3(5)2-4;;;;;;;;/h4H,2H2,1H3;8*1H2
InChIKeyDUCKYMQBBXAYMD-UHFFFAOYSA-N
MW218.20 g/mol
LogP-7.03
Rot. Bonds1

About 1-hydroxypropan-2-one;octahydrate

1-hydroxypropan-2-one;octahydrate (PubChem CID 173282716) has the molecular formula C3H22O10 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-hydroxypropan-2-one;octahydrate.

Molecular Properties

Compound Name1-hydroxypropan-2-one;octahydrate
PubChem CID173282716
Molecular FormulaC3H22O10
Molecular Weight218.20 g/mol
Exact Mass218.12
IUPAC Name1-hydroxypropan-2-one;octahydrate
SMILESCC(=O)CO.O.O.O.O.O.O.O.O
InChIInChI=1S/C3H6O2.8H2O/c1-3(5)2-4;;;;;;;;/h4H,2H2,1H3;8*1H2
InChIKeyDUCKYMQBBXAYMD-UHFFFAOYSA-N
XLogP-7.03
TPSA289.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-7.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-hydroxypropan-2-one;hexahydrate
CID 173077690
CID 174537028
CID 174537028
1-hydroxypropan-2-one;methane
CID 159772503
benzene;1-hydroxypropan-2-one
CID 160632578
acetaldehyde;1-hydroxypropan-2-one
CID 159001588
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
bis(1-hydroxypropan-2-one);2-methoxyethanol
CID 88639054
1-hydroxypropan-2-one;thiophene
CID 67203307
hydroxylamine;1-hydroxypropan-2-one;propane-1,2,3-triol
CID 87631073
hydrazine;propan-2-one;dihydrate
CID 18407837
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994
butan-2-one;methanol;hydrate
CID 18949731

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-one;octahydrate?
The IUPAC name of 1-hydroxypropan-2-one;octahydrate (CID 173282716) is 1-hydroxypropan-2-one;octahydrate.
What is the SMILES notation for 1-hydroxypropan-2-one;octahydrate?
The canonical SMILES for 1-hydroxypropan-2-one;octahydrate is CC(=O)CO.O.O.O.O.O.O.O.O.
What is the InChIKey of 1-hydroxypropan-2-one;octahydrate?
The InChIKey is DUCKYMQBBXAYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.8H2O/c1-3(5)2-4;;;;;;;;/h4H,2H2,1H3;8*1H2.
What are the key properties of 1-hydroxypropan-2-one;octahydrate?
1-hydroxypropan-2-one;octahydrate has a molecular weight of 218.20 g/mol, XLogP of -7.03, 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;octahydrate is sourced from PubChem (CID 173282716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).