(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid

C15H17F3O3 — CID 130220627

IUPAC(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
SMILESCC[C@@H](C)/C(=C\c1cc(OC(F)(F)F)ccc1C)C(=O)O
InChIInChI=1S/C15H17F3O3/c1-4-9(2)13(14(19)20)8-11-7-12(6-5-10(11)3)21-15(16,17)18/h5-9H,4H2,1-3H3,(H,19,20)/b13-8+/t9-/m1/s1
InChIKeyYAEYEIZDBPJAKF-TVNQGELYSA-N
MW302.29 g/mol
LogP4.41
Rot. Bonds5

About (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid

(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid (PubChem CID 130220627) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
PubChem CID130220627
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
SMILESCC[C@@H](C)/C(=C\c1cc(OC(F)(F)F)ccc1C)C(=O)O
InChIInChI=1S/C15H17F3O3/c1-4-9(2)13(14(19)20)8-11-7-12(6-5-10(11)3)21-15(16,17)18/h5-9H,4H2,1-3H3,(H,19,20)/b13-8+/t9-/m1/s1
InChIKeyYAEYEIZDBPJAKF-TVNQGELYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
CID 146460887
4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
CID 91000762
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
CID 89100801
CID 89100801
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839

Frequently Asked Questions

What is the IUPAC name of (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The IUPAC name of (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid (CID 130220627) is (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid.
What is the SMILES notation for (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The canonical SMILES for (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid is CC[C@@H](C)/C(=C\c1cc(OC(F)(F)F)ccc1C)C(=O)O.
What is the InChIKey of (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The InChIKey is YAEYEIZDBPJAKF-TVNQGELYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-4-9(2)13(14(19)20)8-11-7-12(6-5-10(11)3)21-15(16,17)18/h5-9H,4H2,1-3H3,(H,19,20)/b13-8+/t9-/m1/s1.
What are the key properties of (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid has a molecular weight of 302.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid is sourced from PubChem (CID 130220627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).