hydroxymethyl prop-2-enoate

C4H6O3 — CID 11217233

IUPAChydroxymethyl prop-2-enoate
SMILESC=CC(=O)OCO
InChIInChI=1S/C4H6O3/c1-2-4(6)7-3-5/h2,5H,1,3H2
InChIKeyGJIDOLBZYSCZRX-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.33
Rot. Bonds2

About hydroxymethyl prop-2-enoate

hydroxymethyl prop-2-enoate (PubChem CID 11217233) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is hydroxymethyl prop-2-enoate.

Molecular Properties

Compound Namehydroxymethyl prop-2-enoate
PubChem CID11217233
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Namehydroxymethyl prop-2-enoate
SMILESC=CC(=O)OCO
InChIInChI=1S/C4H6O3/c1-2-4(6)7-3-5/h2,5H,1,3H2
InChIKeyGJIDOLBZYSCZRX-UHFFFAOYSA-N
XLogP-0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl prop-2-enoate?
The IUPAC name of hydroxymethyl prop-2-enoate (CID 11217233) is hydroxymethyl prop-2-enoate.
What is the SMILES notation for hydroxymethyl prop-2-enoate?
The canonical SMILES for hydroxymethyl prop-2-enoate is C=CC(=O)OCO.
What is the InChIKey of hydroxymethyl prop-2-enoate?
The InChIKey is GJIDOLBZYSCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-4(6)7-3-5/h2,5H,1,3H2.
What are the key properties of hydroxymethyl prop-2-enoate?
hydroxymethyl prop-2-enoate has a molecular weight of 102.09 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl prop-2-enoate is sourced from PubChem (CID 11217233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).