[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate

C17H22F6O4 — CID 118070931

IUPAC[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC)CCOC(C)(C)C(=O)C(=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6O4/c1-7-15(6,27-13(25)11(3)17(21,22)23)8-9-26-14(4,5)12(24)10(2)16(18,19)20/h2-3,7-9H2,1,4-6H3
InChIKeyKRESHOMOHFJJLC-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.69
Rot. Bonds9

About [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate

[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 118070931) has the molecular formula C17H22F6O4 and a molecular weight of 404.35 g/mol. Its IUPAC name is [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID118070931
Molecular FormulaC17H22F6O4
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Name[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC)CCOC(C)(C)C(=O)C(=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6O4/c1-7-15(6,27-13(25)11(3)17(21,22)23)8-9-26-14(4,5)12(24)10(2)16(18,19)20/h2-3,7-9H2,1,4-6H3
InChIKeyKRESHOMOHFJJLC-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate (CID 118070931) is [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(CC)CCOC(C)(C)C(=O)C(=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KRESHOMOHFJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O4/c1-7-15(6,27-13(25)11(3)17(21,22)23)8-9-26-14(4,5)12(24)10(2)16(18,19)20/h2-3,7-9H2,1,4-6H3.
What are the key properties of [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 404.35 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-methyl-3-oxo-4-(trifluoromethyl)pent-4-en-2-yl]oxypentan-3-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 118070931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).