3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one

C11H22O8 — CID 174721607

IUPAC3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCC(C)CC(=O)O.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3-5(6)7/h3,5-9,11-12H,1-2H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyXQLHMCPULIAVOD-UHFFFAOYSA-N
MW282.29 g/mol
LogP-2.26
Rot. Bonds7

About 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one

3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174721607) has the molecular formula C11H22O8 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID174721607
Molecular FormulaC11H22O8
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCC(C)CC(=O)O.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3-5(6)7/h3,5-9,11-12H,1-2H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyXQLHMCPULIAVOD-UHFFFAOYSA-N
XLogP-2.26
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.29
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122611836
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 170842262
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one (CID 174721607) is 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one is CC(C)CC(=O)O.O=C(CO)C(O)C(O)C(O)CO.
What is the InChIKey of 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is XQLHMCPULIAVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C5H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3-5(6)7/h3,5-9,11-12H,1-2H2;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 282.29 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174721607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).