2,4-dihydroxy-3,3-dimethylbutanoate

C6H11O4- — CID 3283973

IUPAC2,4-dihydroxy-3,3-dimethylbutanoate
SMILESCC(C)(CO)C(O)C(=O)[O-]
InChIInChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyOTOIIPJYVQJATP-UHFFFAOYSA-M
MW147.15 g/mol
LogP-1.88
Rot. Bonds3

About 2,4-dihydroxy-3,3-dimethylbutanoate

2,4-dihydroxy-3,3-dimethylbutanoate (PubChem CID 3283973) has the molecular formula C6H11O4- and a molecular weight of 147.15 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethylbutanoate
PubChem CID3283973
Molecular FormulaC6H11O4-
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Name2,4-dihydroxy-3,3-dimethylbutanoate
SMILESCC(C)(CO)C(O)C(=O)[O-]
InChIInChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyOTOIIPJYVQJATP-UHFFFAOYSA-M
XLogP-1.88
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethylbutanoate?
The IUPAC name of 2,4-dihydroxy-3,3-dimethylbutanoate (CID 3283973) is 2,4-dihydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethylbutanoate is CC(C)(CO)C(O)C(=O)[O-].
What is the InChIKey of 2,4-dihydroxy-3,3-dimethylbutanoate?
The InChIKey is OTOIIPJYVQJATP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2,4-dihydroxy-3,3-dimethylbutanoate?
2,4-dihydroxy-3,3-dimethylbutanoate has a molecular weight of 147.15 g/mol, XLogP of -1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 3283973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).