(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate

C10H13F3O3 — CID 172824274

IUPAC(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
SMILESC=C(C)C(=O)CCOC(=O)CCC(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-7(2)8(14)4-6-16-9(15)3-5-10(11,12)13/h1,3-6H2,2H3
InChIKeyUQMMEJWWODGPLB-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.41
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate

(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate (PubChem CID 172824274) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
PubChem CID172824274
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
SMILESC=C(C)C(=O)CCOC(=O)CCC(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-7(2)8(14)4-6-16-9(15)3-5-10(11,12)13/h1,3-6H2,2H3
InChIKeyUQMMEJWWODGPLB-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate
CID 130224731
2,2,3,3,3-Pentafluoropropyl 4-methyl-2-methylidene-3-oxopent-4-enoate
CID 139619201
Ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate
CID 141244969
Ethyl 2,2-difluoro-4-methylpent-4-enoate
CID 156308107
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 103146762
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
Ethyl 4-methyl-3-oxopent-4-enoate
CID 15564230
(4-Methyl-3-oxopent-4-enyl) 2-methylbutanoate
CID 58607670
(4-Methyl-3-oxopent-4-enyl) propanoate
CID 118670871
(4-Methyl-3-oxopent-4-enyl) 3-oxobutanoate
CID 140531553

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate (CID 172824274) is (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate is C=C(C)C(=O)CCOC(=O)CCC(F)(F)F.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate?
The InChIKey is UQMMEJWWODGPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-7(2)8(14)4-6-16-9(15)3-5-10(11,12)13/h1,3-6H2,2H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate?
(4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate has a molecular weight of 238.20 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate is sourced from PubChem (CID 172824274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).