4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one

C11H13F3O3 — CID 132507513

IUPAC4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C(F)(F)F)=C1OC(C)C
InChIInChI=1S/C11H13F3O3/c1-4-5-10(16)8(15)7(11(12,13)14)9(10)17-6(2)3/h4,6,16H,1,5H2,2-3H3
InChIKeyFDLYNGAUSJTRNK-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.12
Rot. Bonds4

About 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one

4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one (PubChem CID 132507513) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
PubChem CID132507513
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C(F)(F)F)=C1OC(C)C
InChIInChI=1S/C11H13F3O3/c1-4-5-10(16)8(15)7(11(12,13)14)9(10)17-6(2)3/h4,6,16H,1,5H2,2-3H3
InChIKeyFDLYNGAUSJTRNK-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
CID 71389629
(4S,5R)-4-hydroxy-3,4-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
CID 21853947
(4S,5S)-4-hydroxy-3,4-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
CID 21853948
4-(3,3-Difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 151239880
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577
2-Ethenyl-4-hydroxy-3-methoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10607845
2-Hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593191
4-Hydroxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072503

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one (CID 132507513) is 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one is C=CCC1(O)C(=O)C(C(F)(F)F)=C1OC(C)C.
What is the InChIKey of 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one?
The InChIKey is FDLYNGAUSJTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-4-5-10(16)8(15)7(11(12,13)14)9(10)17-6(2)3/h4,6,16H,1,5H2,2-3H3.
What are the key properties of 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one?
4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one has a molecular weight of 250.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one is sourced from PubChem (CID 132507513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).