2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate

C10H16O6 — CID 158597437

IUPAC2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate
SMILESC=CC(C)(O)C(=O)O.C=CC(O)C(=O)OC
InChIInChI=1S/2C5H8O3/c1-3-5(2,8)4(6)7;1-3-4(6)5(7)8-2/h3,8H,1H2,2H3,(H,6,7);3-4,6H,1H2,2H3
InChIKeyHVFCNOLPSOESPL-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.29
Rot. Bonds4

About 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate

2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate (PubChem CID 158597437) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate.

Molecular Properties

Compound Name2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate
PubChem CID158597437
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate
SMILESC=CC(C)(O)C(=O)O.C=CC(O)C(=O)OC
InChIInChI=1S/2C5H8O3/c1-3-5(2,8)4(6)7;1-3-4(6)5(7)8-2/h3,8H,1H2,2H3,(H,6,7);3-4,6H,1H2,2H3
InChIKeyHVFCNOLPSOESPL-UHFFFAOYSA-N
XLogP-0.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
CID 157483884
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
CID 158364328
2-methoxy-2-methylbut-3-enoic acid
CID 164724816
methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid
CID 175987432
2-but-3-en-2-yloxy-2-hydroxypropanoic acid
CID 175010207
2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
CID 62819782

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate?
The IUPAC name of 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate (CID 158597437) is 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate.
What is the SMILES notation for 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate?
The canonical SMILES for 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate is C=CC(C)(O)C(=O)O.C=CC(O)C(=O)OC.
What is the InChIKey of 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate?
The InChIKey is HVFCNOLPSOESPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O3/c1-3-5(2,8)4(6)7;1-3-4(6)5(7)8-2/h3,8H,1H2,2H3,(H,6,7);3-4,6H,1H2,2H3.
What are the key properties of 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate?
2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate has a molecular weight of 232.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate is sourced from PubChem (CID 158597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).