[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate

C17H19F3O4 — CID 59482787

IUPAC[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
SMILESC=C(C(=O)OC(C)(C)CCOC(=O)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-11-6-5-7-13(10-11)15(22)23-9-8-16(3,4)24-14(21)12(2)17(18,19)20/h5-7,10H,2,8-9H2,1,3-4H3
InChIKeyJZBJBQGVVDOBGU-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.98
Rot. Bonds6

About [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate

[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate (PubChem CID 59482787) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
PubChem CID59482787
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
SMILESC=C(C(=O)OC(C)(C)CCOC(=O)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-11-6-5-7-13(10-11)15(22)23-9-8-16(3,4)24-14(21)12(2)17(18,19)20/h5-7,10H,2,8-9H2,1,3-4H3
InChIKeyJZBJBQGVVDOBGU-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
CID 160698630
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
CID 2111524
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
hydroxymethyl 3-methylbenzoate
CID 54320661
heptadecyl 3-methylbenzoate
CID 530478
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 59482784
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
CID 159190488
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate?
The IUPAC name of [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate (CID 59482787) is [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate.
What is the SMILES notation for [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate?
The canonical SMILES for [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate is C=C(C(=O)OC(C)(C)CCOC(=O)c1cccc(C)c1)C(F)(F)F.
What is the InChIKey of [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate?
The InChIKey is JZBJBQGVVDOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-11-6-5-7-13(10-11)15(22)23-9-8-16(3,4)24-14(21)12(2)17(18,19)20/h5-7,10H,2,8-9H2,1,3-4H3.
What are the key properties of [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate?
[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate has a molecular weight of 344.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate is sourced from PubChem (CID 59482787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).