(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C14H15F3O3 — CID 143131527

IUPAC(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C(C)/C=C(C)\C=C1\C=C(C(=O)O)C(C(F)(F)F)OC1
InChIInChI=1S/C14H15F3O3/c1-8(2)4-9(3)5-10-6-11(13(18)19)12(20-7-10)14(15,16)17/h4-6,12H,1,7H2,2-3H3,(H,18,19)/b9-4-,10-5-
InChIKeyCLHDEKZWXGFDQZ-AVWDGMTFSA-N
MW288.27 g/mol
LogP3.41
Rot. Bonds3

About (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 143131527) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID143131527
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C(C)/C=C(C)\C=C1\C=C(C(=O)O)C(C(F)(F)F)OC1
InChIInChI=1S/C14H15F3O3/c1-8(2)4-9(3)5-10-6-11(13(18)19)12(20-7-10)14(15,16)17/h4-6,12H,1,7H2,2-3H3,(H,18,19)/b9-4-,10-5-
InChIKeyCLHDEKZWXGFDQZ-AVWDGMTFSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(trifluoromethyl)-5,6-dihydro-2H-pyran-3-carboxylic acid
CID 153978615
CID 139591643
CID 139591643
3-(1-Hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one
CID 162814566
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
ethyl (Z)-2-(2,2,2-trifluoro-1-hydroxyethyl)but-2-enoate
CID 100941676
3,4,6-Trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid
CID 23284687
5-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 69189096
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-2-methylpent-2-enoic acid
CID 87574056
4-(2,2-Difluoroethoxy)-2-methylpent-2-enoic acid
CID 87574478
2-Methyl-4-(2,2,2-trifluoroethoxy)pent-2-enoic acid
CID 87574522
ethyl 6-(trifluoromethyl)-5,6-dihydro-2H-pyran-3-carboxylate
CID 117688940
6-Ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 123377621

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 143131527) is (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C=C(C)/C=C(C)\C=C1\C=C(C(=O)O)C(C(F)(F)F)OC1.
What is the InChIKey of (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is CLHDEKZWXGFDQZ-AVWDGMTFSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-8(2)4-9(3)5-10-6-11(13(18)19)12(20-7-10)14(15,16)17/h4-6,12H,1,7H2,2-3H3,(H,18,19)/b9-4-,10-5-.
What are the key properties of (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 143131527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).