3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione

C9H12O3 — CID 10844829

IUPAC3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)5-6(10)7(11)8(5)12-4/h1-4H3
InChIKeyQGBXLGKASSBHGD-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.59
Rot. Bonds1

About 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione

3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 10844829) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID10844829
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)5-6(10)7(11)8(5)12-4/h1-4H3
InChIKeyQGBXLGKASSBHGD-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione (CID 10844829) is 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione is COc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is QGBXLGKASSBHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,3)5-6(10)7(11)8(5)12-4/h1-4H3.
What are the key properties of 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione?
3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10844829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).