[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate

C26H46O5 — CID 11676514

IUPAC[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C26H46O5/c1-6-7-8-9-10-11-24(28)30-19-26(18-27)15-14-23(25(29)31-26)13-12-22(16-20(2)3)17-21(4)5/h13,20-22,27H,6-12,14-19H2,1-5H3/b23-13+
InChIKeyZRYLKIYLIIRRIN-YDZHTSKRSA-N
MW438.65 g/mol
LogP5.98
Rot. Bonds15

About [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate

[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate (PubChem CID 11676514) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate
PubChem CID11676514
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C26H46O5/c1-6-7-8-9-10-11-24(28)30-19-26(18-27)15-14-23(25(29)31-26)13-12-22(16-20(2)3)17-21(4)5/h13,20-22,27H,6-12,14-19H2,1-5H3/b23-13+
InChIKeyZRYLKIYLIIRRIN-YDZHTSKRSA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.98
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 [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate?
The IUPAC name of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate (CID 11676514) is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate.
What is the SMILES notation for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate?
The canonical SMILES for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1.
What is the InChIKey of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate?
The InChIKey is ZRYLKIYLIIRRIN-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H46O5/c1-6-7-8-9-10-11-24(28)30-19-26(18-27)15-14-23(25(29)31-26)13-12-22(16-20(2)3)17-21(4)5/h13,20-22,27H,6-12,14-19H2,1-5H3/b23-13+.
What are the key properties of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate?
[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate has a molecular weight of 438.65 g/mol, XLogP of 5.98, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl octanoate is sourced from PubChem (CID 11676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).