2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C8H14O6 — CID 91245565

IUPAC2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(O)(O)C(=O)O
InChIInChI=1S/C8H14O6/c1-7(2,3)14-5(9)4-8(12,13)6(10)11/h12-13H,4H2,1-3H3,(H,10,11)
InChIKeyXZINVCHLRJMQPL-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.52
Rot. Bonds3

About 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 91245565) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID91245565
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(O)(O)C(=O)O
InChIInChI=1S/C8H14O6/c1-7(2,3)14-5(9)4-8(12,13)6(10)11/h12-13H,4H2,1-3H3,(H,10,11)
InChIKeyXZINVCHLRJMQPL-UHFFFAOYSA-N
XLogP-0.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 91245565) is 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is XZINVCHLRJMQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-7(2,3)14-5(9)4-8(12,13)6(10)11/h12-13H,4H2,1-3H3,(H,10,11).
What are the key properties of 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 206.19 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 91245565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).