3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

C9H12O3 — CID 11229008

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESCc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-5-6(10)7(11)8(5)12-9(2,3)4/h1-4H3
InChIKeyQTZAMNULKVVQKA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds1

About 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (PubChem CID 11229008) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
PubChem CID11229008
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESCc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-5-6(10)7(11)8(5)12-9(2,3)4/h1-4H3
InChIKeyQTZAMNULKVVQKA-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Methoxy-4-methylcyclobut-3-ene-1,2-dione
CID 13351135
3-Ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 11321188
3-Ethoxy-4-ethylcyclobut-3-ene-1,2-dione
CID 12555051
3-Butoxy-4-ethylcyclobut-3-ene-1,2-dione
CID 12555054
3-Butoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614358
3-Ethyl-4-methoxycyclobut-3-ene-1,2-dione
CID 88998644
3-(3,3-Dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 142659128
3-Hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
CID 10035472
3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 10081063
(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one
CID 10535118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (CID 11229008) is 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is Cc1c(OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The InChIKey is QTZAMNULKVVQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6(10)7(11)8(5)12-9(2,3)4/h1-4H3.
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11229008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).