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

C26H46O5 — CID 11026526

IUPAC[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)CC(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
InChIInChI=1S/C26H46O5/c1-17(2)11-21(12-18(3)4)9-10-22-14-26(15-27,31-25(22)29)16-30-24(28)13-23(19(5)6)20(7)8/h10,17-21,23,27H,9,11-16H2,1-8H3/b22-10+
InChIKeyPKVDZHIWRHABMS-LSHDLFTRSA-N
MW438.65 g/mol
LogP5.55
Rot. Bonds13

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

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11026526) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11026526
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)CC(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
InChIInChI=1S/C26H46O5/c1-17(2)11-21(12-18(3)4)9-10-22-14-26(15-27,31-25(22)29)16-30-24(28)13-23(19(5)6)20(7)8/h10,17-21,23,27H,9,11-16H2,1-8H3/b22-10+
InChIKeyPKVDZHIWRHABMS-LSHDLFTRSA-N
XLogP5.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11026526) is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)CC(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is PKVDZHIWRHABMS-LSHDLFTRSA-N. The full InChI is InChI=1S/C26H46O5/c1-17(2)11-21(12-18(3)4)9-10-22-14-26(15-27,31-25(22)29)16-30-24(28)13-23(19(5)6)20(7)8/h10,17-21,23,27H,9,11-16H2,1-8H3/b22-10+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 438.65 g/mol, XLogP of 5.55, 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 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11026526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).