1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate

C21H36O7S — CID 88752374

IUPAC1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate
SMILESC=C.CCOC(C)OCC.COc1ccc(C(=O)C(OS(C)(=O)=O)C(C)C)cc1
InChIInChI=1S/C13H18O5S.C6H14O2.C2H4/c1-9(2)13(18-19(4,15)16)12(14)10-5-7-11(17-3)8-6-10;1-4-7-6(3)8-5-2;1-2/h5-9,13H,1-4H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyVFHHIUVFJWHDJY-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.09
Rot. Bonds10

About 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate

1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate (PubChem CID 88752374) has the molecular formula C21H36O7S and a molecular weight of 432.58 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate
PubChem CID88752374
Molecular FormulaC21H36O7S
Molecular Weight432.58 g/mol
Exact Mass432.22
IUPAC Name1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate
SMILESC=C.CCOC(C)OCC.COc1ccc(C(=O)C(OS(C)(=O)=O)C(C)C)cc1
InChIInChI=1S/C13H18O5S.C6H14O2.C2H4/c1-9(2)13(18-19(4,15)16)12(14)10-5-7-11(17-3)8-6-10;1-4-7-6(3)8-5-2;1-2/h5-9,13H,1-4H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyVFHHIUVFJWHDJY-UHFFFAOYSA-N
XLogP4.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)propan-1-one
CID 114208468
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
2-(ethylamino)-1-(4-methoxyphenyl)-3-methylbutan-1-one
CID 112512226
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate?
The IUPAC name of 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate (CID 88752374) is 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate.
What is the SMILES notation for 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate?
The canonical SMILES for 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate is C=C.CCOC(C)OCC.COc1ccc(C(=O)C(OS(C)(=O)=O)C(C)C)cc1.
What is the InChIKey of 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate?
The InChIKey is VFHHIUVFJWHDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S.C6H14O2.C2H4/c1-9(2)13(18-19(4,15)16)12(14)10-5-7-11(17-3)8-6-10;1-4-7-6(3)8-5-2;1-2/h5-9,13H,1-4H3;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate?
1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate has a molecular weight of 432.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate is sourced from PubChem (CID 88752374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).