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

C11H18O4 — CID 14140277

IUPAC4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(C)(O)C1=O
InChIInChI=1S/C11H18O4/c1-6(2)14-8-9(12)11(5,13)10(8)15-7(3)4/h6-7,13H,1-5H3
InChIKeyIMNVGVQVPSAMOP-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds4

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

4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 14140277) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID14140277
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(C)(O)C1=O
InChIInChI=1S/C11H18O4/c1-6(2)14-8-9(12)11(5,13)10(8)15-7(3)4/h6-7,13H,1-5H3
InChIKeyIMNVGVQVPSAMOP-UHFFFAOYSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 14140277) is 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(C)(O)C1=O.
What is the InChIKey of 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is IMNVGVQVPSAMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6(2)14-8-9(12)11(5,13)10(8)15-7(3)4/h6-7,13H,1-5H3.
What are the key properties of 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 14140277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).