(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C11H11F3O3 — CID 156516507

IUPAC(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC/C=C1/C=C(C(=O)O)C(C(F)(F)F)O/C1=C/C
InChIInChI=1S/C11H11F3O3/c1-3-6-5-7(10(15)16)9(11(12,13)14)17-8(6)4-2/h3-5,9H,1-2H3,(H,15,16)/b6-3-,8-4+
InChIKeyCIQJIUPRLWUKLX-TTZRGRENSA-N
MW248.20 g/mol
LogP2.81
Rot. Bonds1

About (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 156516507) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID156516507
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC/C=C1/C=C(C(=O)O)C(C(F)(F)F)O/C1=C/C
InChIInChI=1S/C11H11F3O3/c1-3-6-5-7(10(15)16)9(11(12,13)14)17-8(6)4-2/h3-5,9H,1-2H3,(H,15,16)/b6-3-,8-4+
InChIKeyCIQJIUPRLWUKLX-TTZRGRENSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 156516507) is (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C/C=C1/C=C(C(=O)O)C(C(F)(F)F)O/C1=C/C.
What is the InChIKey of (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is CIQJIUPRLWUKLX-TTZRGRENSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-3-6-5-7(10(15)16)9(11(12,13)14)17-8(6)4-2/h3-5,9H,1-2H3,(H,15,16)/b6-3-,8-4+.
What are the key properties of (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 156516507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).