methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate

C8H10O5 — CID 90944952

IUPACmethyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=C(OC)CC1=O
InChIInChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h4,11H,3H2,1-2H3
InChIKeyKOTPCDYGTBQGLX-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.61
Rot. Bonds2

About methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate

methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate (PubChem CID 90944952) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate
PubChem CID90944952
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=C(OC)CC1=O
InChIInChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h4,11H,3H2,1-2H3
InChIKeyKOTPCDYGTBQGLX-UHFFFAOYSA-N
XLogP-0.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.61
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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Related Compounds

2,4,5-Trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
CID 139588561
Methyl 1-hydroxy-4-(hydroxymethyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 58389353
Methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 163022280

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate (CID 90944952) is methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate is COC(=O)C1(O)C=C(OC)CC1=O.
What is the InChIKey of methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is KOTPCDYGTBQGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h4,11H,3H2,1-2H3.
What are the key properties of methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate?
methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 186.16 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 90944952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).