dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate

C27H48O4Si — CID 101217885

IUPACdimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate
SMILESCCCCC/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/CCCCC)[Si](CC)(CC)CC
InChIInChI=1S/C27H48O4Si/c1-8-13-15-17-18-22-20-27(25(28)30-6,26(29)31-7)21-23(22)24(19-16-14-9-2)32(10-3,11-4)12-5/h18H,8-17,19-21H2,1-7H3/b22-18+,24-23-
InChIKeyWJZJRKRVSLVWED-XLGAHOKOSA-N
MW464.76 g/mol
LogP7.54
Rot. Bonds14

About dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate

dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 101217885) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate
PubChem CID101217885
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Namedimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate
SMILESCCCCC/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/CCCCC)[Si](CC)(CC)CC
InChIInChI=1S/C27H48O4Si/c1-8-13-15-17-18-22-20-27(25(28)30-6,26(29)31-7)21-23(22)24(19-16-14-9-2)32(10-3,11-4)12-5/h18H,8-17,19-21H2,1-7H3/b22-18+,24-23-
InChIKeyWJZJRKRVSLVWED-XLGAHOKOSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
dimethyl (3Z,4Z)-3-(tributylstannylmethylidene)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11786432
dimethyl (4Z)-3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101130864
dimethyl (3Z,4Z)-3-(tributylstannylmethylidene)-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 164686401
diethyl (4Z)-3-methylidene-4-propylidenecyclopentane-1,1-dicarboxylate
CID 11219328
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11361835
dimethyl (3aS,7R)-8-methyl-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11416432
dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13444357
dimethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13809214
tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate
CID 14021645
Dimethyl 3-methylidene-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 14271087

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate (CID 101217885) is dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate is CCCCC/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/CCCCC)[Si](CC)(CC)CC.
What is the InChIKey of dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is WJZJRKRVSLVWED-XLGAHOKOSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-8-13-15-17-18-22-20-27(25(28)30-6,26(29)31-7)21-23(22)24(19-16-14-9-2)32(10-3,11-4)12-5/h18H,8-17,19-21H2,1-7H3/b22-18+,24-23-.
What are the key properties of dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 464.76 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,4Z)-3-hexylidene-4-(1-triethylsilylhexylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101217885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).