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

C13H17F3O4 — CID 139640290

IUPAC(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
SMILESCC(C)C1(OC(=O)/C=C\C(=O)O)CCCC1C(F)(F)F
InChIInChI=1S/C13H17F3O4/c1-8(2)12(20-11(19)6-5-10(17)18)7-3-4-9(12)13(14,15)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)/b6-5-
InChIKeyXARHACYQNUKFPJ-WAYWQWQTSA-N
MW294.27 g/mol
LogP2.93
Rot. Bonds4

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

(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid (PubChem CID 139640290) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
PubChem CID139640290
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
SMILESCC(C)C1(OC(=O)/C=C\C(=O)O)CCCC1C(F)(F)F
InChIInChI=1S/C13H17F3O4/c1-8(2)12(20-11(19)6-5-10(17)18)7-3-4-9(12)13(14,15)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)/b6-5-
InChIKeyXARHACYQNUKFPJ-WAYWQWQTSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.93
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-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
CID 139640297
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
CID 172565499
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
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid (CID 139640290) is (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid is CC(C)C1(OC(=O)/C=C\C(=O)O)CCCC1C(F)(F)F.
What is the InChIKey of (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid?
The InChIKey is XARHACYQNUKFPJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-8(2)12(20-11(19)6-5-10(17)18)7-3-4-9(12)13(14,15)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)/b6-5-.
What are the key properties of (Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid?
(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid has a molecular weight of 294.27 g/mol, XLogP of 2.93, 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-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid is sourced from PubChem (CID 139640290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).