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

C11H15F3O4 — CID 132515194

IUPAC4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C(F)(F)F)C1=O
InChIInChI=1S/C11H15F3O4/c1-5(2)17-7-8(15)10(16,11(12,13)14)9(7)18-6(3)4/h5-6,16H,1-4H3
InChIKeyDMDPGCYWXFANHQ-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.92
Rot. Bonds4

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

4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one (PubChem CID 132515194) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
PubChem CID132515194
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C(F)(F)F)C1=O
InChIInChI=1S/C11H15F3O4/c1-5(2)17-7-8(15)10(16,11(12,13)14)9(7)18-6(3)4/h5-6,16H,1-4H3
InChIKeyDMDPGCYWXFANHQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one (CID 132515194) is 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C(F)(F)F)C1=O.
What is the InChIKey of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one?
The InChIKey is DMDPGCYWXFANHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4/c1-5(2)17-7-8(15)10(16,11(12,13)14)9(7)18-6(3)4/h5-6,16H,1-4H3.
What are the key properties of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one?
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one has a molecular weight of 268.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one is sourced from PubChem (CID 132515194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).