(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid

C12H15F3O4 — CID 139640297

IUPAC(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
SMILESCC(C)C1(OC(=O)/C=C\C(=O)O)CC(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O4/c1-7(2)11(5-8(6-11)12(13,14)15)19-10(18)4-3-9(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b4-3-
InChIKeyYAOJPOUYHXMAMW-ARJAWSKDSA-N
MW280.24 g/mol
LogP2.54
Rot. Bonds4

About (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid

(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid (PubChem CID 139640297) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
PubChem CID139640297
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
SMILESCC(C)C1(OC(=O)/C=C\C(=O)O)CC(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O4/c1-7(2)11(5-8(6-11)12(13,14)15)19-10(18)4-3-9(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b4-3-
InChIKeyYAOJPOUYHXMAMW-ARJAWSKDSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
CID 139640290
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid (CID 139640297) is (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid is CC(C)C1(OC(=O)/C=C\C(=O)O)CC(C(F)(F)F)C1.
What is the InChIKey of (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid?
The InChIKey is YAOJPOUYHXMAMW-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-7(2)11(5-8(6-11)12(13,14)15)19-10(18)4-3-9(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b4-3-.
What are the key properties of (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid?
(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid has a molecular weight of 280.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid is sourced from PubChem (CID 139640297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).