1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate

C14H20O4Si — CID 148878139

IUPAC1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate
SMILESCOC(=O)/C(=C\C1=CC=CCC1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C14H20O4Si/c1-17-13(15)12(14(16)18-19(2,3)4)10-11-8-6-5-7-9-11/h5-6,8,10H,7,9H2,1-4H3/b12-10+
InChIKeyPCNCOHVAOGBJGO-ZRDIBKRKSA-N
MW280.40 g/mol
LogP2.74
Rot. Bonds4

About 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate

1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate (PubChem CID 148878139) has the molecular formula C14H20O4Si and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate
PubChem CID148878139
Molecular FormulaC14H20O4Si
Molecular Weight280.40 g/mol
Exact Mass280.11
IUPAC Name1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate
SMILESCOC(=O)/C(=C\C1=CC=CCC1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C14H20O4Si/c1-17-13(15)12(14(16)18-19(2,3)4)10-11-8-6-5-7-9-11/h5-6,8,10H,7,9H2,1-4H3/b12-10+
InChIKeyPCNCOHVAOGBJGO-ZRDIBKRKSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
methyl 3-(cyclohexen-1-yl)-2-methylprop-2-enoate
CID 57076411
1-(2-bromoethenyl)cyclohexa-1,3-diene
CID 123972073
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)-3-trimethylsilylprop-2-enoate
CID 102042451
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
cycloundeca-1,3-diene-1-carbaldehyde
CID 91339803

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate?
The IUPAC name of 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate (CID 148878139) is 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate is COC(=O)/C(=C\C1=CC=CCC1)C(=O)O[Si](C)(C)C.
What is the InChIKey of 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate?
The InChIKey is PCNCOHVAOGBJGO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H20O4Si/c1-17-13(15)12(14(16)18-19(2,3)4)10-11-8-6-5-7-9-11/h5-6,8,10H,7,9H2,1-4H3/b12-10+.
What are the key properties of 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate?
1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate has a molecular weight of 280.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate is sourced from PubChem (CID 148878139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).