bis(butan-2-ol);3-oxobutanoic acid

C12H26O5 — CID 87251027

IUPACbis(butan-2-ol);3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCC(C)O.CCC(C)O
InChIInChI=1S/C4H6O3.2C4H10O/c1-3(5)2-4(6)7;2*1-3-4(2)5/h2H2,1H3,(H,6,7);2*4-5H,3H2,1-2H3
InChIKeyQIRKQAYTUSHBJV-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.60
Rot. Bonds4

About bis(butan-2-ol);3-oxobutanoic acid

bis(butan-2-ol);3-oxobutanoic acid (PubChem CID 87251027) has the molecular formula C12H26O5 and a molecular weight of 250.33 g/mol. Its IUPAC name is bis(butan-2-ol);3-oxobutanoic acid.

Molecular Properties

Compound Namebis(butan-2-ol);3-oxobutanoic acid
PubChem CID87251027
Molecular FormulaC12H26O5
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Namebis(butan-2-ol);3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCC(C)O.CCC(C)O
InChIInChI=1S/C4H6O3.2C4H10O/c1-3(5)2-4(6)7;2*1-3-4(2)5/h2H2,1H3,(H,6,7);2*4-5H,3H2,1-2H3
InChIKeyQIRKQAYTUSHBJV-UHFFFAOYSA-N
XLogP1.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
acetic acid;bis(butan-2-ol)
CID 139558658
3-oxobutanoic acid
CID 96
magnesium;butan-2-ol;2-methylpropane;propanedioic acid
CID 173393913
nickel;3-oxobutanoic acid
CID 54611990
chloroethane;3-oxobutanoic acid
CID 174461948
ethene;3-oxobutanoic acid
CID 160700842
2,4-dihydroxypentanal;3-oxobutanoic acid
CID 170430094
(5S)-5-methylheptane-2,4-dione
CID 59270261
hexane-1,1-diol;bis(3-oxobutanoic acid)
CID 87268743
3-oxobutanoic acid;propan-2-yl acetate
CID 160874016
calcium;3-oxobutanoic acid;carbonate
CID 175960465

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ol);3-oxobutanoic acid?
The IUPAC name of bis(butan-2-ol);3-oxobutanoic acid (CID 87251027) is bis(butan-2-ol);3-oxobutanoic acid.
What is the SMILES notation for bis(butan-2-ol);3-oxobutanoic acid?
The canonical SMILES for bis(butan-2-ol);3-oxobutanoic acid is CC(=O)CC(=O)O.CCC(C)O.CCC(C)O.
What is the InChIKey of bis(butan-2-ol);3-oxobutanoic acid?
The InChIKey is QIRKQAYTUSHBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.2C4H10O/c1-3(5)2-4(6)7;2*1-3-4(2)5/h2H2,1H3,(H,6,7);2*4-5H,3H2,1-2H3.
What are the key properties of bis(butan-2-ol);3-oxobutanoic acid?
bis(butan-2-ol);3-oxobutanoic acid has a molecular weight of 250.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ol);3-oxobutanoic acid is sourced from PubChem (CID 87251027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).