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

C21H28O5 — CID 25052839

IUPAC[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCC(/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC
InChIInChI=1S/C21H28O5/c1-3-5-9-16(4-2)12-18-13-21(14-22,26-20(18)24)15-25-19(23)17-10-7-6-8-11-17/h6-8,10-12,16,22H,3-5,9,13-15H2,1-2H3/b18-12+
InChIKeyFHHQZFCFVOYPNH-LDADJPATSA-N
MW360.45 g/mol
LogP3.66
Rot. Bonds9

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

[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 25052839) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID25052839
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCC(/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC
InChIInChI=1S/C21H28O5/c1-3-5-9-16(4-2)12-18-13-21(14-22,26-20(18)24)15-25-19(23)17-10-7-6-8-11-17/h6-8,10-12,16,22H,3-5,9,13-15H2,1-2H3/b18-12+
InChIKeyFHHQZFCFVOYPNH-LDADJPATSA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.66
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)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052972
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
CID 25053648
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
CID 25053197
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
CID 25053542
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 25053718

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (CID 25052839) is [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is CCCCC(/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC.
What is the InChIKey of [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is FHHQZFCFVOYPNH-LDADJPATSA-N. The full InChI is InChI=1S/C21H28O5/c1-3-5-9-16(4-2)12-18-13-21(14-22,26-20(18)24)15-25-19(23)17-10-7-6-8-11-17/h6-8,10-12,16,22H,3-5,9,13-15H2,1-2H3/b18-12+.
What are the key properties of [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 25052839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).