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

C23H40O5 — CID 11516803

IUPAC[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C23H40O5/c1-6-7-8-9-21(25)27-16-23(15-24)14-20(22(26)28-23)11-10-19(12-17(2)3)13-18(4)5/h11,17-19,24H,6-10,12-16H2,1-5H3/b20-11+
InChIKeyOZIFHSVKNRRXGM-RGVLZGJSSA-N
MW396.57 g/mol
LogP4.81
Rot. Bonds13

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

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate (PubChem CID 11516803) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate
PubChem CID11516803
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C23H40O5/c1-6-7-8-9-21(25)27-16-23(15-24)14-20(22(26)28-23)11-10-19(12-17(2)3)13-18(4)5/h11,17-19,24H,6-10,12-16H2,1-5H3/b20-11+
InChIKeyOZIFHSVKNRRXGM-RGVLZGJSSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.81
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 hexanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate (CID 11516803) is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate is CCCCCC(=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 hexanoate?
The InChIKey is OZIFHSVKNRRXGM-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H40O5/c1-6-7-8-9-21(25)27-16-23(15-24)14-20(22(26)28-23)11-10-19(12-17(2)3)13-18(4)5/h11,17-19,24H,6-10,12-16H2,1-5H3/b20-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate?
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl hexanoate has a molecular weight of 396.57 g/mol, XLogP of 4.81, 13 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 hexanoate is sourced from PubChem (CID 11516803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).