(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one

C10H15F3O2 — CID 123845088

IUPAC(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(\C)OC(C)C
InChIInChI=1S/C10H15F3O2/c1-5-8(7(4)15-6(2)3)9(14)10(11,12)13/h6H,5H2,1-4H3/b8-7-
InChIKeyABSLMMQIFPOHAM-FPLPWBNLSA-N
MW224.22 g/mol
LogP3.23
Rot. Bonds4

About (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one

(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one (PubChem CID 123845088) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one
PubChem CID123845088
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(\C)OC(C)C
InChIInChI=1S/C10H15F3O2/c1-5-8(7(4)15-6(2)3)9(14)10(11,12)13/h6H,5H2,1-4H3/b8-7-
InChIKeyABSLMMQIFPOHAM-FPLPWBNLSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(1-propan-2-yloxyethylidene)pentaneperoxoate
CID 174407198
propan-2-one;propan-2-yl propanoate
CID 161266557
propane;propan-2-yl acetate
CID 23325886
2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid
CID 154081278
propan-2-yl 3-amino-2-ethyl-4-methylpent-2-enoate
CID 173220639
(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
CID 10802587
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
propan-2-yl carbamate;2,2,2-trifluoroacetic acid
CID 172725530
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one?
The IUPAC name of (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one (CID 123845088) is (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one?
The canonical SMILES for (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one is CC/C(C(=O)C(F)(F)F)=C(\C)OC(C)C.
What is the InChIKey of (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one?
The InChIKey is ABSLMMQIFPOHAM-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-5-8(7(4)15-6(2)3)9(14)10(11,12)13/h6H,5H2,1-4H3/b8-7-.
What are the key properties of (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one?
(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one has a molecular weight of 224.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one is sourced from PubChem (CID 123845088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).