9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid

C19H17F3O3 — CID 142992916

IUPAC9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid
SMILESC/C=C\C=C/C=C/C1=CC=C2C=C(C(=O)O)C(C(F)(F)F)OC(=C1)C2
InChIInChI=1S/C19H17F3O3/c1-2-3-4-5-6-7-13-8-9-14-11-15(10-13)25-17(19(20,21)22)16(12-14)18(23)24/h2-10,12,17H,11H2,1H3,(H,23,24)/b3-2-,5-4-,7-6+
InChIKeyWEGMIPVKFOVHDB-MUVPYGFYSA-N
MW350.34 g/mol
LogP4.79
Rot. Bonds4

About 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid

9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid (PubChem CID 142992916) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid
PubChem CID142992916
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid
SMILESC/C=C\C=C/C=C/C1=CC=C2C=C(C(=O)O)C(C(F)(F)F)OC(=C1)C2
InChIInChI=1S/C19H17F3O3/c1-2-3-4-5-6-7-13-8-9-14-11-15(10-13)25-17(19(20,21)22)16(12-14)18(23)24/h2-10,12,17H,11H2,1H3,(H,23,24)/b3-2-,5-4-,7-6+
InChIKeyWEGMIPVKFOVHDB-MUVPYGFYSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid?
The IUPAC name of 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid (CID 142992916) is 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid.
What is the SMILES notation for 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid?
The canonical SMILES for 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid is C/C=C\C=C/C=C/C1=CC=C2C=C(C(=O)O)C(C(F)(F)F)OC(=C1)C2.
What is the InChIKey of 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid?
The InChIKey is WEGMIPVKFOVHDB-MUVPYGFYSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-2-3-4-5-6-7-13-8-9-14-11-15(10-13)25-17(19(20,21)22)16(12-14)18(23)24/h2-10,12,17H,11H2,1H3,(H,23,24)/b3-2-,5-4-,7-6+.
What are the key properties of 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid?
9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-3-(trifluoromethyl)-2-oxabicyclo[4.4.1]undeca-1(10),4,6,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 142992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).