methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

C7H10O5 — CID 75089899

IUPACmethyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(CO)OC1=O
InChIInChI=1S/C7H10O5/c1-11-6(9)5-2-4(3-8)12-7(5)10/h4-5,8H,2-3H2,1H3
InChIKeySNRPQCXPHVRQBO-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.92
Rot. Bonds2

About methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate (PubChem CID 75089899) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
PubChem CID75089899
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(CO)OC1=O
InChIInChI=1S/C7H10O5/c1-11-6(9)5-2-4(3-8)12-7(5)10/h4-5,8H,2-3H2,1H3
InChIKeySNRPQCXPHVRQBO-UHFFFAOYSA-N
XLogP-0.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate (CID 75089899) is methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate is COC(=O)C1CC(CO)OC1=O.
What is the InChIKey of methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The InChIKey is SNRPQCXPHVRQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-11-6(9)5-2-4(3-8)12-7(5)10/h4-5,8H,2-3H2,1H3.
What are the key properties of methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate has a molecular weight of 174.15 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 75089899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).