4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C12H20O4 — CID 11096363

IUPAC4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C12H20O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h7-8,14H,6H2,1-5H3
InChIKeyNDBIFIINBAFAAY-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds5

About 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 11096363) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID11096363
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C12H20O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h7-8,14H,6H2,1-5H3
InChIKeyNDBIFIINBAFAAY-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 11096363) is 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CCC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is NDBIFIINBAFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h7-8,14H,6H2,1-5H3.
What are the key properties of 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 11096363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).