(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C17H15F3O3 — CID 143131548

IUPAC(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C=C\C(=C)C(=C)/C=C1\OC(C(F)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C17H15F3O3/c1-5-6-7-10(2)11(3)9-14-12(4)8-13(16(21)22)15(23-14)17(18,19)20/h5-9,15H,1-4H2,(H,21,22)/b7-6-,14-9+
InChIKeyBSXUYMCKHUDCRL-JMMFLXOCSA-N
MW324.30 g/mol
LogP4.25
Rot. Bonds5

About (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 143131548) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID143131548
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C=C\C(=C)C(=C)/C=C1\OC(C(F)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C17H15F3O3/c1-5-6-7-10(2)11(3)9-14-12(4)8-13(16(21)22)15(23-14)17(18,19)20/h5-9,15H,1-4H2,(H,21,22)/b7-6-,14-9+
InChIKeyBSXUYMCKHUDCRL-JMMFLXOCSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 143131548) is (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C=C/C=C\C(=C)C(=C)/C=C1\OC(C(F)(F)F)C(C(=O)O)=CC1=C.
What is the InChIKey of (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is BSXUYMCKHUDCRL-JMMFLXOCSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-5-6-7-10(2)11(3)9-14-12(4)8-13(16(21)22)15(23-14)17(18,19)20/h5-9,15H,1-4H2,(H,21,22)/b7-6-,14-9+.
What are the key properties of (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 143131548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).