3,4-diethylcyclobutane-1,2-dione

C8H12O2 — CID 141348046

IUPAC3,4-diethylcyclobutane-1,2-dione
SMILESCCC1C(=O)C(=O)C1CC
InChIInChI=1S/C8H12O2/c1-3-5-6(4-2)8(10)7(5)9/h5-6H,3-4H2,1-2H3
InChIKeyIYIAYYPBWIYISX-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.19
Rot. Bonds2

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

3,4-diethylcyclobutane-1,2-dione (PubChem CID 141348046) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3,4-diethylcyclobutane-1,2-dione.

Molecular Properties

Compound Name3,4-diethylcyclobutane-1,2-dione
PubChem CID141348046
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3,4-diethylcyclobutane-1,2-dione
SMILESCCC1C(=O)C(=O)C1CC
InChIInChI=1S/C8H12O2/c1-3-5-6(4-2)8(10)7(5)9/h5-6H,3-4H2,1-2H3
InChIKeyIYIAYYPBWIYISX-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diethylcyclobutane-1,2-dione?
The IUPAC name of 3,4-diethylcyclobutane-1,2-dione (CID 141348046) is 3,4-diethylcyclobutane-1,2-dione.
What is the SMILES notation for 3,4-diethylcyclobutane-1,2-dione?
The canonical SMILES for 3,4-diethylcyclobutane-1,2-dione is CCC1C(=O)C(=O)C1CC.
What is the InChIKey of 3,4-diethylcyclobutane-1,2-dione?
The InChIKey is IYIAYYPBWIYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6(4-2)8(10)7(5)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-diethylcyclobutane-1,2-dione?
3,4-diethylcyclobutane-1,2-dione has a molecular weight of 140.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylcyclobutane-1,2-dione is sourced from PubChem (CID 141348046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).