[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate

C22H27F3O5 — CID 10048207

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C22H27F3O5/c1-3-5-8-16(4-2)19(27)29-14-21(13-26)12-17(20(28)30-21)10-15-7-6-9-18(11-15)22(23,24)25/h6-7,9-11,16,26H,3-5,8,12-14H2,1-2H3/b17-10-
InChIKeyKOUAZICDPJKIJJ-YVLHZVERSA-N
MW428.45 g/mol
LogP4.53
Rot. Bonds9

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate (PubChem CID 10048207) has the molecular formula C22H27F3O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
PubChem CID10048207
Molecular FormulaC22H27F3O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C22H27F3O5/c1-3-5-8-16(4-2)19(27)29-14-21(13-26)12-17(20(28)30-21)10-15-7-6-9-18(11-15)22(23,24)25/h6-7,9-11,16,26H,3-5,8,12-14H2,1-2H3/b17-10-
InChIKeyKOUAZICDPJKIJJ-YVLHZVERSA-N
XLogP4.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate (CID 10048207) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate?
The InChIKey is KOUAZICDPJKIJJ-YVLHZVERSA-N. The full InChI is InChI=1S/C22H27F3O5/c1-3-5-8-16(4-2)19(27)29-14-21(13-26)12-17(20(28)30-21)10-15-7-6-9-18(11-15)22(23,24)25/h6-7,9-11,16,26H,3-5,8,12-14H2,1-2H3/b17-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate has a molecular weight of 428.45 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate is sourced from PubChem (CID 10048207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).