bis(1-hydroxypropan-2-one);4-methylpentan-2-one

C12H24O5 — CID 88828646

IUPACbis(1-hydroxypropan-2-one);4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(=O)CO.CC(=O)CO
InChIInChI=1S/C6H12O.2C3H6O2/c1-5(2)4-6(3)7;2*1-3(5)2-4/h5H,4H2,1-3H3;2*4H,2H2,1H3
InChIKeyCWCXFWRBSIEMBS-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.76
Rot. Bonds4

About bis(1-hydroxypropan-2-one);4-methylpentan-2-one

bis(1-hydroxypropan-2-one);4-methylpentan-2-one (PubChem CID 88828646) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is bis(1-hydroxypropan-2-one);4-methylpentan-2-one.

Molecular Properties

Compound Namebis(1-hydroxypropan-2-one);4-methylpentan-2-one
PubChem CID88828646
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Namebis(1-hydroxypropan-2-one);4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(=O)CO.CC(=O)CO
InChIInChI=1S/C6H12O.2C3H6O2/c1-5(2)4-6(3)7;2*1-3(5)2-4/h5H,4H2,1-3H3;2*4H,2H2,1H3
InChIKeyCWCXFWRBSIEMBS-UHFFFAOYSA-N
XLogP0.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
2-aminoethanol;4-methylpentan-2-one
CID 157060535
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
CID 159810749
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
1-hydroxypropan-2-one;octahydrate
CID 173282716
1-hydroxypropan-2-one;methane
CID 159772503
1-hydroxypropan-2-one;hexahydrate
CID 173077690

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxypropan-2-one);4-methylpentan-2-one?
The IUPAC name of bis(1-hydroxypropan-2-one);4-methylpentan-2-one (CID 88828646) is bis(1-hydroxypropan-2-one);4-methylpentan-2-one.
What is the SMILES notation for bis(1-hydroxypropan-2-one);4-methylpentan-2-one?
The canonical SMILES for bis(1-hydroxypropan-2-one);4-methylpentan-2-one is CC(=O)CC(C)C.CC(=O)CO.CC(=O)CO.
What is the InChIKey of bis(1-hydroxypropan-2-one);4-methylpentan-2-one?
The InChIKey is CWCXFWRBSIEMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.2C3H6O2/c1-5(2)4-6(3)7;2*1-3(5)2-4/h5H,4H2,1-3H3;2*4H,2H2,1H3.
What are the key properties of bis(1-hydroxypropan-2-one);4-methylpentan-2-one?
bis(1-hydroxypropan-2-one);4-methylpentan-2-one has a molecular weight of 248.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxypropan-2-one);4-methylpentan-2-one is sourced from PubChem (CID 88828646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).