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

C28H42O6 — CID 154693954

IUPAC[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC2(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C28H42O6/c1-20(2)15-23(16-21(3)4)10-11-24-17-28(18-29,34-27(24)31)19-33-26(30)7-6-14-32-25-12-8-22(5)9-13-25/h8-9,11-13,20-21,23,29H,6-7,10,14-19H2,1-5H3/b24-11+
InChIKeyXIYJGDFLLIYAJD-BHGWPJFGSA-N
MW474.64 g/mol
LogP5.40
Rot. Bonds14

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

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate (PubChem CID 154693954) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
PubChem CID154693954
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC2(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C28H42O6/c1-20(2)15-23(16-21(3)4)10-11-24-17-28(18-29,34-27(24)31)19-33-26(30)7-6-14-32-25-12-8-22(5)9-13-25/h8-9,11-13,20-21,23,29H,6-7,10,14-19H2,1-5H3/b24-11+
InChIKeyXIYJGDFLLIYAJD-BHGWPJFGSA-N
XLogP5.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate
CID 154693977
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693526
[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate
CID 11503977
[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
CID 154693643
N-(1-hydroxy-4-methylpentan-2-yl)-4-(4-methylphenoxy)butanamide
CID 61247500
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163

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-(4-methylphenoxy)butanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate (CID 154693954) is [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)OCC2(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate?
The InChIKey is XIYJGDFLLIYAJD-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H42O6/c1-20(2)15-23(16-21(3)4)10-11-24-17-28(18-29,34-27(24)31)19-33-26(30)7-6-14-32-25-12-8-22(5)9-13-25/h8-9,11-13,20-21,23,29H,6-7,10,14-19H2,1-5H3/b24-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate?
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate has a molecular weight of 474.64 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylphenoxy)butanoate is sourced from PubChem (CID 154693954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).