(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C14H15F3O3 — CID 142836912

IUPAC(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C(=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C)C(C)C
InChIInChI=1S/C14H15F3O3/c1-5-9(7(2)3)11-8(4)6-10(13(18)19)12(20-11)14(15,16)17/h5-7,12H,1,4H2,2-3H3,(H,18,19)/b11-9-
InChIKeyJHSXNIANTHNULS-LUAWRHEFSA-N
MW288.27 g/mol
LogP3.61
Rot. Bonds3

About (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 142836912) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID142836912
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C(=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C)C(C)C
InChIInChI=1S/C14H15F3O3/c1-5-9(7(2)3)11-8(4)6-10(13(18)19)12(20-11)14(15,16)17/h5-7,12H,1,4H2,2-3H3,(H,18,19)/b11-9-
InChIKeyJHSXNIANTHNULS-LUAWRHEFSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 142836912) is (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C=C/C(=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C)C(C)C.
What is the InChIKey of (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is JHSXNIANTHNULS-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-5-9(7(2)3)11-8(4)6-10(13(18)19)12(20-11)14(15,16)17/h5-7,12H,1,4H2,2-3H3,(H,18,19)/b11-9-.
What are the key properties of (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 142836912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).