(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid

C11H17F3O4 — CID 171833577

IUPAC(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid
SMILESCC(C)(C)OC(O)/C=C(\CCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3O4/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14/h6,8,15H,4-5H2,1-3H3,(H,16,17)/b7-6+
InChIKeyVMRWMBYVVZBGNC-VOTSOKGWSA-N
MW270.25 g/mol
LogP2.47
Rot. Bonds5

About (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid

(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid (PubChem CID 171833577) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid
PubChem CID171833577
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid
SMILESCC(C)(C)OC(O)/C=C(\CCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3O4/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14/h6,8,15H,4-5H2,1-3H3,(H,16,17)/b7-6+
InChIKeyVMRWMBYVVZBGNC-VOTSOKGWSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid?
The IUPAC name of (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid (CID 171833577) is (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid.
What is the SMILES notation for (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid?
The canonical SMILES for (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid is CC(C)(C)OC(O)/C=C(\CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid?
The InChIKey is VMRWMBYVVZBGNC-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14/h6,8,15H,4-5H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid?
(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid is sourced from PubChem (CID 171833577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).