3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid

C9H14O5 — CID 87181607

IUPAC3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid
SMILESCC=C(C)C(=O)OC(C)(CO)C(=O)O
InChIInChI=1S/C9H14O5/c1-4-6(2)7(11)14-9(3,5-10)8(12)13/h4,10H,5H2,1-3H3,(H,12,13)
InChIKeyYGWHQOZXSTVXJF-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.33
Rot. Bonds4

About 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid

3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid (PubChem CID 87181607) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid
PubChem CID87181607
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid
SMILESCC=C(C)C(=O)OC(C)(CO)C(=O)O
InChIInChI=1S/C9H14O5/c1-4-6(2)7(11)14-9(3,5-10)8(12)13/h4,10H,5H2,1-3H3,(H,12,13)
InChIKeyYGWHQOZXSTVXJF-UHFFFAOYSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid (CID 87181607) is 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid is CC=C(C)C(=O)OC(C)(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid?
The InChIKey is YGWHQOZXSTVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-6(2)7(11)14-9(3,5-10)8(12)13/h4,10H,5H2,1-3H3,(H,12,13).
What are the key properties of 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid?
3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid is sourced from PubChem (CID 87181607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).