2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one

C11H18O4 — CID 11148585

IUPAC2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)C1(OC)OC
InChIInChI=1S/C11H18O4/c1-10(2,3)7-8(12)11(14-5,15-6)9(7)13-4/h1-6H3
InChIKeyDPSKABFEVIWYSB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds3

About 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one

2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one (PubChem CID 11148585) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
PubChem CID11148585
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)C1(OC)OC
InChIInChI=1S/C11H18O4/c1-10(2,3)7-8(12)11(14-5,15-6)9(7)13-4/h1-6H3
InChIKeyDPSKABFEVIWYSB-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3,4,4-Trimethoxy-2-methylcyclobut-2-en-1-one
CID 10397241
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844
2-Tert-butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715020

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one (CID 11148585) is 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one is COC1=C(C(C)(C)C)C(=O)C1(OC)OC.
What is the InChIKey of 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is DPSKABFEVIWYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2,3)7-8(12)11(14-5,15-6)9(7)13-4/h1-6H3.
What are the key properties of 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 11148585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).