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

C9H8O5 — CID 11116956

IUPACmethyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(=O)C(OC)=C1
InChIInChI=1S/C9H8O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,1-2H3
InChIKeyQNYKZVAVHLAZSM-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.23
Rot. Bonds2

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

methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 11116956) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
PubChem CID11116956
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Namemethyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(=O)C(OC)=C1
InChIInChI=1S/C9H8O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,1-2H3
InChIKeyQNYKZVAVHLAZSM-UHFFFAOYSA-N
XLogP-0.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
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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Related Compounds

Pyrenocine A
CID 6312351
Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
6-Acetyl-3-methylpyran-2-one
CID 10080571
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235419
2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-, sodium salt
CID 23665630
(E)-3-(5,6-Dimethoxy-3-methyl-1,4-dioxocyclohexa-2,5-dienyl)-propenoic Acid
CID 13518539
6-Acetyl-4-methoxy-3-methylpyran-2-one
CID 15172623
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
2-Methoxy-5-methyl-6-methoxymethyl-p-benzoquinone
CID 60203128
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Citreo-g-pyrone
CID 10727819
3-(2,6-Dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
CID 85247615

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (CID 11116956) is methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(=O)C(=O)C(OC)=C1.
What is the InChIKey of methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is QNYKZVAVHLAZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,1-2H3.
What are the key properties of methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 196.16 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 11116956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).