methyl (E)-3-hydroxy-2-methylprop-2-enoate

C5H8O3 — CID 6392800

IUPACmethyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/O
InChIInChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3,6H,1-2H3/b4-3+
InChIKeyVFTATQXKBPNQQF-ONEGZZNKSA-N
MW116.12 g/mol
LogP0.62
Rot. Bonds1

About methyl (E)-3-hydroxy-2-methylprop-2-enoate

methyl (E)-3-hydroxy-2-methylprop-2-enoate (PubChem CID 6392800) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-methylprop-2-enoate
PubChem CID6392800
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namemethyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/O
InChIInChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3,6H,1-2H3/b4-3+
InChIKeyVFTATQXKBPNQQF-ONEGZZNKSA-N
XLogP0.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-methylprop-2-enoate (CID 6392800) is methyl (E)-3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-methylprop-2-enoate is COC(=O)/C(C)=C/O.
What is the InChIKey of methyl (E)-3-hydroxy-2-methylprop-2-enoate?
The InChIKey is VFTATQXKBPNQQF-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3,6H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-hydroxy-2-methylprop-2-enoate?
methyl (E)-3-hydroxy-2-methylprop-2-enoate has a molecular weight of 116.12 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 6392800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).