[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

C21H25F3O5 — CID 25053332

IUPAC[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCCCCCC/C=C1\CC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C21H25F3O5/c1-2-3-4-5-6-7-16-12-20(13-25,29-19(16)27)14-28-18(26)15-8-10-17(11-9-15)21(22,23)24/h7-11,25H,2-6,12-14H2,1H3/b16-7+
InChIKeyAUFRJRJMEKJNIC-FRKPEAEDSA-N
MW414.42 g/mol
LogP4.44
Rot. Bonds9

About [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 25053332) has the molecular formula C21H25F3O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID25053332
Molecular FormulaC21H25F3O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCCCCCC/C=C1\CC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C21H25F3O5/c1-2-3-4-5-6-7-16-12-20(13-25,29-19(16)27)14-28-18(26)15-8-10-17(11-9-15)21(22,23)24/h7-11,25H,2-6,12-14H2,1H3/b16-7+
InChIKeyAUFRJRJMEKJNIC-FRKPEAEDSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 118725644
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
CID 25053397
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 46230973
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
CID 25053051
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561622

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 25053332) is [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is CCCCCC/C=C1\CC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is AUFRJRJMEKJNIC-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H25F3O5/c1-2-3-4-5-6-7-16-12-20(13-25,29-19(16)27)14-28-18(26)15-8-10-17(11-9-15)21(22,23)24/h7-11,25H,2-6,12-14H2,1H3/b16-7+.
What are the key properties of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 414.42 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 25053332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).