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

C23H32O5 — CID 5470626

IUPAC[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCCCCCC/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3/b20-15+
InChIKeyMGLVTIFLCJBETJ-HMMYKYKNSA-N
MW388.50 g/mol
LogP4.59
Rot. Bonds12

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

[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 5470626) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID5470626
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCCCCCC/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3/b20-15+
InChIKeyMGLVTIFLCJBETJ-HMMYKYKNSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (CID 5470626) is [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is CCCCCCCCC/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O.
What is the InChIKey of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is MGLVTIFLCJBETJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3/b20-15+.
What are the key properties of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 388.50 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 5470626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).