methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate

C5H8O4 — CID 89152868

IUPACmethyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/O)CO
InChIInChI=1S/C5H8O4/c1-9-5(8)4(2-6)3-7/h2,6-7H,3H2,1H3/b4-2+
InChIKeyBCIJTZMKRRDEQQ-DUXPYHPUSA-N
MW132.11 g/mol
LogP-0.41
Rot. Bonds2

About methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate

methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate (PubChem CID 89152868) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
PubChem CID89152868
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Namemethyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/O)CO
InChIInChI=1S/C5H8O4/c1-9-5(8)4(2-6)3-7/h2,6-7H,3H2,1H3/b4-2+
InChIKeyBCIJTZMKRRDEQQ-DUXPYHPUSA-N
XLogP-0.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate (CID 89152868) is methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate is COC(=O)/C(=C/O)CO.
What is the InChIKey of methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate?
The InChIKey is BCIJTZMKRRDEQQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H8O4/c1-9-5(8)4(2-6)3-7/h2,6-7H,3H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate?
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate has a molecular weight of 132.11 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 89152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).