2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid

C11H20O6 — CID 177472365

IUPAC2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
SMILESCCCCCCC(O)(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C11H20O6/c1-3-4-5-6-7-11(17,9(14)15)10(2,16)8(12)13/h16-17H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGISRSOZIAOBVHX-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.61
Rot. Bonds8

About 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid

2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid (PubChem CID 177472365) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
PubChem CID177472365
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
SMILESCCCCCCC(O)(C(=O)O)C(C)(O)C(=O)O
InChIInChI=1S/C11H20O6/c1-3-4-5-6-7-11(17,9(14)15)10(2,16)8(12)13/h16-17H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGISRSOZIAOBVHX-UHFFFAOYSA-N
XLogP0.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
CID 139819662
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methylicosanoic acid
CID 174997379
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid?
The IUPAC name of 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid (CID 177472365) is 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid?
The canonical SMILES for 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid is CCCCCCC(O)(C(=O)O)C(C)(O)C(=O)O.
What is the InChIKey of 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid?
The InChIKey is GISRSOZIAOBVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-3-4-5-6-7-11(17,9(14)15)10(2,16)8(12)13/h16-17H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid?
2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid has a molecular weight of 248.27 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid is sourced from PubChem (CID 177472365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).