3,4-dimethoxycyclobutane-1,2-dione

C6H8O4 — CID 52953770

IUPAC3,4-dimethoxycyclobutane-1,2-dione
SMILESCOC1C(=O)C(=O)C1OC
InChIInChI=1S/C6H8O4/c1-9-5-3(7)4(8)6(5)10-2/h5-6H,1-2H3
InChIKeyQFEKOOUBCPXIQU-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.83
Rot. Bonds2

About 3,4-dimethoxycyclobutane-1,2-dione

3,4-dimethoxycyclobutane-1,2-dione (PubChem CID 52953770) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,4-dimethoxycyclobutane-1,2-dione.

Molecular Properties

Compound Name3,4-dimethoxycyclobutane-1,2-dione
PubChem CID52953770
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3,4-dimethoxycyclobutane-1,2-dione
SMILESCOC1C(=O)C(=O)C1OC
InChIInChI=1S/C6H8O4/c1-9-5-3(7)4(8)6(5)10-2/h5-6H,1-2H3
InChIKeyQFEKOOUBCPXIQU-UHFFFAOYSA-N
XLogP-0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxycyclobutane-1,2-dione?
The IUPAC name of 3,4-dimethoxycyclobutane-1,2-dione (CID 52953770) is 3,4-dimethoxycyclobutane-1,2-dione.
What is the SMILES notation for 3,4-dimethoxycyclobutane-1,2-dione?
The canonical SMILES for 3,4-dimethoxycyclobutane-1,2-dione is COC1C(=O)C(=O)C1OC.
What is the InChIKey of 3,4-dimethoxycyclobutane-1,2-dione?
The InChIKey is QFEKOOUBCPXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-9-5-3(7)4(8)6(5)10-2/h5-6H,1-2H3.
What are the key properties of 3,4-dimethoxycyclobutane-1,2-dione?
3,4-dimethoxycyclobutane-1,2-dione has a molecular weight of 144.13 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxycyclobutane-1,2-dione is sourced from PubChem (CID 52953770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).