3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione

C12H14O3 — CID 142659128

IUPAC3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(C#CC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H14O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5H2,1-4H3
InChIKeyPREMTHILZQFTBF-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.08
Rot. Bonds2

About 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione

3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 142659128) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID142659128
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(C#CC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H14O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5H2,1-4H3
InChIKeyPREMTHILZQFTBF-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Ethoxy-4-[(trimethylsilyl)ethynyl]cyclobut-3-ene-1,2-dione
CID 13830794
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10585007
3-Methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 11229008
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-Hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
CID 10035472
3-(3-Methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10420566
3-Propan-2-yloxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione
CID 10537797

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione (CID 142659128) is 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(C#CC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is PREMTHILZQFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione?
3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 206.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).