(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid

C17H17F3O3 — CID 149196441

IUPAC(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid
SMILESCC1C=CC=C/C1=C/C=C1/OC(C(=O)O)C(C(F)(F)F)=CC1C
InChIInChI=1S/C17H17F3O3/c1-10-5-3-4-6-12(10)7-8-14-11(2)9-13(17(18,19)20)15(23-14)16(21)22/h3-11,15H,1-2H3,(H,21,22)/b12-7-,14-8+
InChIKeyXDVRLMHUJDTAOA-FHGRNIPQSA-N
MW326.31 g/mol
LogP4.17
Rot. Bonds2

About (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid

(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid (PubChem CID 149196441) has the molecular formula C17H17F3O3 and a molecular weight of 326.31 g/mol. Its IUPAC name is (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid
PubChem CID149196441
Molecular FormulaC17H17F3O3
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid
SMILESCC1C=CC=C/C1=C/C=C1/OC(C(=O)O)C(C(F)(F)F)=CC1C
InChIInChI=1S/C17H17F3O3/c1-10-5-3-4-6-12(10)7-8-14-11(2)9-13(17(18,19)20)15(23-14)16(21)22/h3-11,15H,1-2H3,(H,21,22)/b12-7-,14-8+
InChIKeyXDVRLMHUJDTAOA-FHGRNIPQSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid?
The IUPAC name of (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid (CID 149196441) is (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid.
What is the SMILES notation for (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid?
The canonical SMILES for (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid is CC1C=CC=C/C1=C/C=C1/OC(C(=O)O)C(C(F)(F)F)=CC1C.
What is the InChIKey of (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid?
The InChIKey is XDVRLMHUJDTAOA-FHGRNIPQSA-N. The full InChI is InChI=1S/C17H17F3O3/c1-10-5-3-4-6-12(10)7-8-14-11(2)9-13(17(18,19)20)15(23-14)16(21)22/h3-11,15H,1-2H3,(H,21,22)/b12-7-,14-8+.
What are the key properties of (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid?
(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid is sourced from PubChem (CID 149196441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).