3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C12H16O4 — CID 134957625

IUPAC3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(=O)C(C)(C)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C12H16O4/c1-6(2)16-11-8(9(14)10(11)15)12(4,5)7(3)13/h6H,1-5H3
InChIKeyPBCIEZXNUIVZGU-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.94
Rot. Bonds4

About 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 134957625) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID134957625
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(=O)C(C)(C)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C12H16O4/c1-6(2)16-11-8(9(14)10(11)15)12(4,5)7(3)13/h6H,1-5H3
InChIKeyPBCIEZXNUIVZGU-UHFFFAOYSA-N
XLogP0.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-t-Butyl-4-Isopropoxy-3-cyclobutene-1,2-dione
CID 11008855
3-Propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione
CID 21058204
3-Acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione
CID 88853354
3-(3,3-Dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 142659120
3,5,5-Trimethyl-2-propan-2-yloxycyclohex-2-en-1-one
CID 145738202
3-(2-Methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10352648
2-(2-Methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal
CID 10419813
3-Ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione
CID 14977321
2-(2-Ethoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal
CID 101639167
3-(2,2-Dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 119095075
3-Ethoxy-4-pentan-3-ylcyclobut-3-ene-1,2-dione
CID 119095076

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 134957625) is 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(=O)C(C)(C)c1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is PBCIEZXNUIVZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(2)16-11-8(9(14)10(11)15)12(4,5)7(3)13/h6H,1-5H3.
What are the key properties of 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 224.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134957625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).