methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate

C8H6O5 — CID 15102798

IUPACmethyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C8H6O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9H,1H3
InChIKeyUAYLORKSFOKBFT-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.32
Rot. Bonds1

About methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate

methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 15102798) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
PubChem CID15102798
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Namemethyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(=O)C(O)=C1
InChIInChI=1S/C8H6O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9H,1H3
InChIKeyUAYLORKSFOKBFT-UHFFFAOYSA-N
XLogP-0.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (CID 15102798) is methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(=O)C(=O)C(O)=C1.
What is the InChIKey of methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UAYLORKSFOKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9H,1H3.
What are the key properties of methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 182.13 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 15102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).