dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate

C31H46O6SSi — CID 20636313

IUPACdimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate
SMILESCCC(CC)(CC/C=C(\C)c1cc(COc2ccc(C(=O)OC)c(C(=O)OC)c2)cs1)O[Si](CC)(CC)CC
InChIInChI=1S/C31H46O6SSi/c1-9-31(10-2,37-39(11-3,12-4)13-5)18-14-15-23(6)28-19-24(22-38-28)21-36-25-16-17-26(29(32)34-7)27(20-25)30(33)35-8/h15-17,19-20,22H,9-14,18,21H2,1-8H3/b23-15+
InChIKeyBFWUVDZNXCOQLU-HZHRSRAPSA-N
MW574.86 g/mol
LogP8.66
Rot. Bonds16

About dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate

dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate (PubChem CID 20636313) has the molecular formula C31H46O6SSi and a molecular weight of 574.86 g/mol. Its IUPAC name is dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate
PubChem CID20636313
Molecular FormulaC31H46O6SSi
Molecular Weight574.86 g/mol
Exact Mass574.28
IUPAC Namedimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate
SMILESCCC(CC)(CC/C=C(\C)c1cc(COc2ccc(C(=O)OC)c(C(=O)OC)c2)cs1)O[Si](CC)(CC)CC
InChIInChI=1S/C31H46O6SSi/c1-9-31(10-2,37-39(11-3,12-4)13-5)18-14-15-23(6)28-19-24(22-38-28)21-36-25-16-17-26(29(32)34-7)27(20-25)30(33)35-8/h15-17,19-20,22H,9-14,18,21H2,1-8H3/b23-15+
InChIKeyBFWUVDZNXCOQLU-HZHRSRAPSA-N
XLogP8.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
methyl 4-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]thiophene-2-carboxylate
CID 167967974
dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23439723
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
N-ethyl-4-[(4-ethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471527
4-[(4-propylphenoxy)methyl]thiophene-2-carboxylic acid
CID 19620562
4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid
CID 91241868
N-ethyl-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469568
N-(2,5-difluorophenyl)-4-[(4-ethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471460
methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19486477
4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620576

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate (CID 20636313) is dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate is CCC(CC)(CC/C=C(\C)c1cc(COc2ccc(C(=O)OC)c(C(=O)OC)c2)cs1)O[Si](CC)(CC)CC.
What is the InChIKey of dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate?
The InChIKey is BFWUVDZNXCOQLU-HZHRSRAPSA-N. The full InChI is InChI=1S/C31H46O6SSi/c1-9-31(10-2,37-39(11-3,12-4)13-5)18-14-15-23(6)28-19-24(22-38-28)21-36-25-16-17-26(29(32)34-7)27(20-25)30(33)35-8/h15-17,19-20,22H,9-14,18,21H2,1-8H3/b23-15+.
What are the key properties of dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate has a molecular weight of 574.86 g/mol, XLogP of 8.66, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 20636313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).