hydroxymethyl oxetane-3-carboxylate

C5H8O4 — CID 175148015

IUPAChydroxymethyl oxetane-3-carboxylate
SMILESO=C(OCO)C1COC1
InChIInChI=1S/C5H8O4/c6-3-9-5(7)4-1-8-2-4/h4,6H,1-3H2
InChIKeyQJQWNMZSFQHQOD-UHFFFAOYSA-N
MW132.11 g/mol
LogP-0.87
Rot. Bonds2

About hydroxymethyl oxetane-3-carboxylate

hydroxymethyl oxetane-3-carboxylate (PubChem CID 175148015) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is hydroxymethyl oxetane-3-carboxylate.

Molecular Properties

Compound Namehydroxymethyl oxetane-3-carboxylate
PubChem CID175148015
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Namehydroxymethyl oxetane-3-carboxylate
SMILESO=C(OCO)C1COC1
InChIInChI=1S/C5H8O4/c6-3-9-5(7)4-1-8-2-4/h4,6H,1-3H2
InChIKeyQJQWNMZSFQHQOD-UHFFFAOYSA-N
XLogP-0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl oxetane-3-carboxylate?
The IUPAC name of hydroxymethyl oxetane-3-carboxylate (CID 175148015) is hydroxymethyl oxetane-3-carboxylate.
What is the SMILES notation for hydroxymethyl oxetane-3-carboxylate?
The canonical SMILES for hydroxymethyl oxetane-3-carboxylate is O=C(OCO)C1COC1.
What is the InChIKey of hydroxymethyl oxetane-3-carboxylate?
The InChIKey is QJQWNMZSFQHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-3-9-5(7)4-1-8-2-4/h4,6H,1-3H2.
What are the key properties of hydroxymethyl oxetane-3-carboxylate?
hydroxymethyl oxetane-3-carboxylate has a molecular weight of 132.11 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl oxetane-3-carboxylate is sourced from PubChem (CID 175148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).