(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C12H11F3O3 — CID 156516579

IUPAC(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C=C1/O[C@H](C(F)(F)F)C(C(=O)O)=C/C1=C/C
InChIInChI=1S/C12H11F3O3/c1-3-5-9-7(4-2)6-8(11(16)17)10(18-9)12(13,14)15/h3-6,10H,1H2,2H3,(H,16,17)/b7-4-,9-5+/t10-/m0/s1
InChIKeyITTJXKFUMWFVPV-MMYDPUOBSA-N
MW260.21 g/mol
LogP2.97
Rot. Bonds2

About (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 156516579) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID156516579
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C=C1/O[C@H](C(F)(F)F)C(C(=O)O)=C/C1=C/C
InChIInChI=1S/C12H11F3O3/c1-3-5-9-7(4-2)6-8(11(16)17)10(18-9)12(13,14)15/h3-6,10H,1H2,2H3,(H,16,17)/b7-4-,9-5+/t10-/m0/s1
InChIKeyITTJXKFUMWFVPV-MMYDPUOBSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 156516579) is (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C=C/C=C1/O[C@H](C(F)(F)F)C(C(=O)O)=C/C1=C/C.
What is the InChIKey of (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is ITTJXKFUMWFVPV-MMYDPUOBSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-5-9-7(4-2)6-8(11(16)17)10(18-9)12(13,14)15/h3-6,10H,1H2,2H3,(H,16,17)/b7-4-,9-5+/t10-/m0/s1.
What are the key properties of (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 260.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 156516579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).