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

C22H38O5 — CID 6520576

IUPAC[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+
InChIKeyXKEOGEXDEKIDNA-GIJQJNRQSA-N
MW382.54 g/mol
LogP4.28
Rot. Bonds9

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

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 6520576) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID6520576
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+
InChIKeyXKEOGEXDEKIDNA-GIJQJNRQSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 6520576) is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)CC(C/C=C1\CC(CO)(COC(=O)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 2,2-dimethylpropanoate?
The InChIKey is XKEOGEXDEKIDNA-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 382.54 g/mol, XLogP of 4.28, 9 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 2,2-dimethylpropanoate is sourced from PubChem (CID 6520576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).