dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate

C22H40O4Si — CID 101229216

IUPACdimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCCCCCCC[Si](C)(C)/C(C)=C1/CC(C(=O)OC)(C(=O)OC)CC1C
InChIInChI=1S/C22H40O4Si/c1-8-9-10-11-12-13-14-27(6,7)18(3)19-16-22(15-17(19)2,20(23)25-4)21(24)26-5/h17H,8-16H2,1-7H3/b19-18-
InChIKeyKOVUZXCQKMONQV-HNENSFHCSA-N
MW396.64 g/mol
LogP5.67
Rot. Bonds10

About dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate

dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 101229216) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID101229216
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Namedimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCCCCCCC[Si](C)(C)/C(C)=C1/CC(C(=O)OC)(C(=O)OC)CC1C
InChIInChI=1S/C22H40O4Si/c1-8-9-10-11-12-13-14-27(6,7)18(3)19-16-22(15-17(19)2,20(23)25-4)21(24)26-5/h17H,8-16H2,1-7H3/b19-18-
InChIKeyKOVUZXCQKMONQV-HNENSFHCSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.67
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 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
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 3-methyl-4-(1-triethylsilylethylidene)cyclopentane-1,1-dicarboxylate
CID 72771884
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101350508
dimethyl (4E)-3-prop-1-en-2-yl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101546111
Dimethyl 3-methylidene-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 135069171
CID 176439213
CID 176439213
CID 176439215
CID 176439215
trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10053771

Frequently Asked Questions

What is the IUPAC name of dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate (CID 101229216) is dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate is CCCCCCCC[Si](C)(C)/C(C)=C1/CC(C(=O)OC)(C(=O)OC)CC1C.
What is the InChIKey of dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is KOVUZXCQKMONQV-HNENSFHCSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-8-9-10-11-12-13-14-27(6,7)18(3)19-16-22(15-17(19)2,20(23)25-4)21(24)26-5/h17H,8-16H2,1-7H3/b19-18-.
What are the key properties of dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate?
dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 396.64 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z)-3-[1-[dimethyl(octyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101229216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).