[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate

C34H42O4 — CID 154693987

IUPAC[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate
SMILESCc1ccc(C#Cc2ccc(CCC(=O)OCC3C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-24(2)20-30(21-25(3)4)16-18-31-22-32(38-34(31)36)23-37-33(35)19-17-29-14-12-28(13-15-29)11-10-27-8-6-26(5)7-9-27/h6-9,12-15,18,24-25,30,32H,16-17,19-23H2,1-5H3/b31-18+
InChIKeyDBPXGSLFTAPVTJ-FDAWAROLSA-N
MW514.71 g/mol
LogP7.21
Rot. Bonds11

About [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate (PubChem CID 154693987) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Name[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate
PubChem CID154693987
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate
SMILESCc1ccc(C#Cc2ccc(CCC(=O)OCC3C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-24(2)20-30(21-25(3)4)16-18-31-22-32(38-34(31)36)23-37-33(35)19-17-29-14-12-28(13-15-29)11-10-27-8-6-26(5)7-9-27/h6-9,12-15,18,24-25,30,32H,16-17,19-23H2,1-5H3/b31-18+
InChIKeyDBPXGSLFTAPVTJ-FDAWAROLSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
CID 154693747
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate
CID 154693687
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693862
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693584
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate
CID 154693453
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005
[(4E)-4-benzylidene-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclobutane-1-carboxylate;methoxymethylbenzene
CID 154693644
[(2R)-2-(furan-2-yl)propyl] 3-(4-methylphenyl)propanoate
CID 101189000
[(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
[(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
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
[4-(2-methylpropyl)morpholin-2-yl]methyl 3-(3-methylphenyl)propanoate
CID 78831866

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate?
The IUPAC name of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate (CID 154693987) is [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate?
The canonical SMILES for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate is Cc1ccc(C#Cc2ccc(CCC(=O)OCC3C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O3)cc2)cc1.
What is the InChIKey of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate?
The InChIKey is DBPXGSLFTAPVTJ-FDAWAROLSA-N. The full InChI is InChI=1S/C34H42O4/c1-24(2)20-30(21-25(3)4)16-18-31-22-32(38-34(31)36)23-37-33(35)19-17-29-14-12-28(13-15-29)11-10-27-8-6-26(5)7-9-27/h6-9,12-15,18,24-25,30,32H,16-17,19-23H2,1-5H3/b31-18+.
What are the key properties of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate?
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate has a molecular weight of 514.71 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[4-[2-(4-methylphenyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 154693987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).