4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

C8H6O5 — CID 171115130

IUPAC4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1=CC(=O)C(C(=O)O)=CC1=O
InChIInChI=1S/C8H6O5/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyMDUIIIVTCXHLFA-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.32
Rot. Bonds2

About 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 171115130) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID171115130
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1=CC(=O)C(C(=O)O)=CC1=O
InChIInChI=1S/C8H6O5/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyMDUIIIVTCXHLFA-UHFFFAOYSA-N
XLogP-0.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (CID 171115130) is 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is COC1=CC(=O)C(C(=O)O)=CC1=O.
What is the InChIKey of 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is MDUIIIVTCXHLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3H,1H3,(H,11,12).
What are the key properties of 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 171115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).