methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate

C8H10O5 — CID 58389353

IUPACmethyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(O)CC(CO)=CC1=O
InChIInChI=1S/C8H10O5/c1-13-7(11)8(12)3-5(4-9)2-6(8)10/h2,9,12H,3-4H2,1H3
InChIKeyXSETYDHSLXCGTL-UHFFFAOYSA-N
MW186.16 g/mol
LogP-1.22
Rot. Bonds2

About methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate

methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 58389353) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID58389353
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(O)CC(CO)=CC1=O
InChIInChI=1S/C8H10O5/c1-13-7(11)8(12)3-5(4-9)2-6(8)10/h2,9,12H,3-4H2,1H3
InChIKeyXSETYDHSLXCGTL-UHFFFAOYSA-N
XLogP-1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
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 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate (CID 58389353) is methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate is COC(=O)C1(O)CC(CO)=CC1=O.
What is the InChIKey of methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is XSETYDHSLXCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-13-7(11)8(12)3-5(4-9)2-6(8)10/h2,9,12H,3-4H2,1H3.
What are the key properties of methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate?
methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 186.16 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 58389353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).