3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate

C11H22O6 — CID 159359764

IUPAC3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)O.COC(=O)C(C)(C)CO
InChIInChI=1S/C6H12O3.C5H10O3/c1-6(2,4-7)5(8)9-3;1-5(2,3-6)4(7)8/h7H,4H2,1-3H3;6H,3H2,1-2H3,(H,7,8)
InChIKeyLIJPWTHCSXZALH-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.27
Rot. Bonds4

About 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate

3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 159359764) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID159359764
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)O.COC(=O)C(C)(C)CO
InChIInChI=1S/C6H12O3.C5H10O3/c1-6(2,4-7)5(8)9-3;1-5(2,3-6)4(7)8/h7H,4H2,1-3H3;6H,3H2,1-2H3,(H,7,8)
InChIKeyLIJPWTHCSXZALH-UHFFFAOYSA-N
XLogP0.27
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 159574847
1-O-methyl 5-O-tritio 2,2,4,4-tetramethylpentanedioate
CID 59391608
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87452046
methyl 2-(chloroamino)-3-hydroxy-2-methylpropanoate
CID 59377336
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
methyl 3-chlorosulfinyl-2,2-dimethylpropanoate
CID 165452595
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;methoxymethane
CID 87556675
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid
CID 174628452

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate (CID 159359764) is 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)C(=O)O.COC(=O)C(C)(C)CO.
What is the InChIKey of 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is LIJPWTHCSXZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H10O3/c1-6(2,4-7)5(8)9-3;1-5(2,3-6)4(7)8/h7H,4H2,1-3H3;6H,3H2,1-2H3,(H,7,8).
What are the key properties of 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate?
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 250.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 159359764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).