[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate

C25H44O5 — CID 11510117

IUPAC[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13+
InChIKeyUJBGCVAQDSYQPK-LPYMAVHISA-N
MW424.62 g/mol
LogP5.59
Rot. Bonds15

About [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate (PubChem CID 11510117) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate
PubChem CID11510117
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13+
InChIKeyUJBGCVAQDSYQPK-LPYMAVHISA-N
XLogP5.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.59
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)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate (CID 11510117) is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate?
The InChIKey is UJBGCVAQDSYQPK-LPYMAVHISA-N. The full InChI is InChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate?
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate has a molecular weight of 424.62 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl octanoate is sourced from PubChem (CID 11510117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).