[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate

C23H29F3O5 — CID 25053051

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C
InChIInChI=1S/C23H29F3O5/c1-15(11-21(2,3)4)9-19(28)30-14-22(13-27)12-17(20(29)31-22)10-16-5-7-18(8-6-16)23(24,25)26/h5-8,10,15,27H,9,11-14H2,1-4H3/b17-10+
InChIKeyCDPGONMMWRHESB-LICLKQGHSA-N
MW442.47 g/mol
LogP4.77
Rot. Bonds7

About [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate (PubChem CID 25053051) has the molecular formula C23H29F3O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
PubChem CID25053051
Molecular FormulaC23H29F3O5
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C
InChIInChI=1S/C23H29F3O5/c1-15(11-21(2,3)4)9-19(28)30-14-22(13-27)12-17(20(29)31-22)10-16-5-7-18(8-6-16)23(24,25)26/h5-8,10,15,27H,9,11-14H2,1-4H3/b17-10+
InChIKeyCDPGONMMWRHESB-LICLKQGHSA-N
XLogP4.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
CID 25053397
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561619
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561622
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052972
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
CID 25053648
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate (CID 25053051) is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate is CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate?
The InChIKey is CDPGONMMWRHESB-LICLKQGHSA-N. The full InChI is InChI=1S/C23H29F3O5/c1-15(11-21(2,3)4)9-19(28)30-14-22(13-27)12-17(20(29)31-22)10-16-5-7-18(8-6-16)23(24,25)26/h5-8,10,15,27H,9,11-14H2,1-4H3/b17-10+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate has a molecular weight of 442.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 25053051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).