(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid

C15H19F3O3 — CID 142992909

IUPAC(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid
SMILESCC/C=C(C)\C=C1\C/C=C(/C(=O)O)C(C(F)(F)F)OCC1
InChIInChI=1S/C15H19F3O3/c1-3-4-10(2)9-11-5-6-12(14(19)20)13(15(16,17)18)21-8-7-11/h4,6,9,13H,3,5,7-8H2,1-2H3,(H,19,20)/b10-4-,11-9-,12-6+
InChIKeyHEEYZFANANFOGF-TZLNATCTSA-N
MW304.31 g/mol
LogP4.02
Rot. Bonds3

About (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid

(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid (PubChem CID 142992909) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid.

Molecular Properties

Compound Name(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid
PubChem CID142992909
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid
SMILESCC/C=C(C)\C=C1\C/C=C(/C(=O)O)C(C(F)(F)F)OCC1
InChIInChI=1S/C15H19F3O3/c1-3-4-10(2)9-11-5-6-12(14(19)20)13(15(16,17)18)21-8-7-11/h4,6,9,13H,3,5,7-8H2,1-2H3,(H,19,20)/b10-4-,11-9-,12-6+
InChIKeyHEEYZFANANFOGF-TZLNATCTSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 100941676
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(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912
(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
CID 142920513
Ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid
CID 142947300
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
(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 143131527
(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 143131548
(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
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6-Ethyl-7-hydroxy-8a-methyl-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
CID 148249423
(2E,4Z)-4-(1-butoxypropyl)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]hepta-2,4-dienoic acid
CID 156453178

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid?
The IUPAC name of (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid (CID 142992909) is (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid.
What is the SMILES notation for (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid?
The canonical SMILES for (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid is CC/C=C(C)\C=C1\C/C=C(/C(=O)O)C(C(F)(F)F)OCC1.
What is the InChIKey of (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid?
The InChIKey is HEEYZFANANFOGF-TZLNATCTSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-3-4-10(2)9-11-5-6-12(14(19)20)13(15(16,17)18)21-8-7-11/h4,6,9,13H,3,5,7-8H2,1-2H3,(H,19,20)/b10-4-,11-9-,12-6+.
What are the key properties of (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid?
(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid is sourced from PubChem (CID 142992909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).