methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate

C8H8O4 — CID 124708334

IUPACmethyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H8O4/c1-4-3-5(9)6(7(4)10)8(11)12-2/h3,6H,1-2H3/t6-/m0/s1
InChIKeyQVVJGYWKTFUEBT-LURJTMIESA-N
MW168.15 g/mol
LogP-0.13
Rot. Bonds1

About methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate

methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate (PubChem CID 124708334) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
PubChem CID124708334
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namemethyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H8O4/c1-4-3-5(9)6(7(4)10)8(11)12-2/h3,6H,1-2H3/t6-/m0/s1
InChIKeyQVVJGYWKTFUEBT-LURJTMIESA-N
XLogP-0.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate (CID 124708334) is methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate is COC(=O)[C@H]1C(=O)C=C(C)C1=O.
What is the InChIKey of methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate?
The InChIKey is QVVJGYWKTFUEBT-LURJTMIESA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-5(9)6(7(4)10)8(11)12-2/h3,6H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate?
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate has a molecular weight of 168.15 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 124708334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).