5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate

C17H21F3O4 — CID 66839325

IUPAC5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
SMILESCOC(=O)C(CCC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-16(2,3)24-14(21)10-9-12(15(22)23-4)11-7-5-6-8-13(11)17(18,19)20/h5-8,12H,9-10H2,1-4H3
InChIKeyYEFRWMPVDSRZQN-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.08
Rot. Bonds5

About 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate

5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 66839325) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
PubChem CID66839325
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
SMILESCOC(=O)C(CCC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-16(2,3)24-14(21)10-9-12(15(22)23-4)11-7-5-6-8-13(11)17(18,19)20/h5-8,12H,9-10H2,1-4H3
InChIKeyYEFRWMPVDSRZQN-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 3-phenylglutarate
CID 4173488
3-(Trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 164626048
tert-Butyl 2-phenylpropionate
CID 95918
Ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
Methyl 3,3,3-Trifluoro-2-phenylpropionate
CID 15339959
Tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate
CID 66337801
Ethyl 2-(trifluoromethyl)phenylacetate
CID 2737236
[(E)-1,1,1-trifluoropentadec-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177643741
[(E)-1,1,1-trifluorohept-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177645603
[(E)-1,1,1-trifluoroundec-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177652481
[(E)-1,1,1-trifluorohexadec-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177653198
[(E)-1,1,1-trifluorodec-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177654239

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate (CID 66839325) is 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate is COC(=O)C(CCC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is YEFRWMPVDSRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-16(2,3)24-14(21)10-9-12(15(22)23-4)11-7-5-6-8-13(11)17(18,19)20/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 346.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-[2-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 66839325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).