4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

C12H20O4 — CID 134898043

IUPAC4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C(C)(C)C)C1=O
InChIInChI=1S/C12H20O4/c1-6-15-8-9(13)12(14,11(3,4)5)10(8)16-7-2/h14H,6-7H2,1-5H3
InChIKeyDEIUJSHCRPYONL-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.63
Rot. Bonds4

About 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (PubChem CID 134898043) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
PubChem CID134898043
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C(C)(C)C)C1=O
InChIInChI=1S/C12H20O4/c1-6-15-8-9(13)12(14,11(3,4)5)10(8)16-7-2/h14H,6-7H2,1-5H3
InChIKeyDEIUJSHCRPYONL-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
4-Tert-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140279
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-Ethyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155932016
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
CID 10890568
2,3-Dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
CID 19751793
4-Hydroxy-2-(2-hydroxypropan-2-yl)-2,5-dimethylfuran-3-one
CID 20373307
2,3-Dibutoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 89960827
4-Hydroxy-4-(2-methylpropyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10355059

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (CID 134898043) is 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is CCOC1=C(OCC)C(O)(C(C)(C)C)C1=O.
What is the InChIKey of 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The InChIKey is DEIUJSHCRPYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-15-8-9(13)12(14,11(3,4)5)10(8)16-7-2/h14H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 134898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).