methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate

C20H36O2Si — CID 154720503

IUPACmethyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate
SMILESCOC(=O)C(/C(=C\C1CCCCC1)C1CCCCC1)[Si](C)(C)C
InChIInChI=1S/C20H36O2Si/c1-22-20(21)19(23(2,3)4)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h15-17,19H,5-14H2,1-4H3/b18-15-
InChIKeySDLIXNUQKQNBLG-SDXDJHTJSA-N
MW336.59 g/mol
LogP5.95
Rot. Bonds5

About methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate

methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate (PubChem CID 154720503) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate
PubChem CID154720503
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Namemethyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate
SMILESCOC(=O)C(/C(=C\C1CCCCC1)C1CCCCC1)[Si](C)(C)C
InChIInChI=1S/C20H36O2Si/c1-22-20(21)19(23(2,3)4)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h15-17,19H,5-14H2,1-4H3/b18-15-
InChIKeySDLIXNUQKQNBLG-SDXDJHTJSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate?
The IUPAC name of methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate (CID 154720503) is methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate.
What is the SMILES notation for methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate?
The canonical SMILES for methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate is COC(=O)C(/C(=C\C1CCCCC1)C1CCCCC1)[Si](C)(C)C.
What is the InChIKey of methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate?
The InChIKey is SDLIXNUQKQNBLG-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-22-20(21)19(23(2,3)4)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h15-17,19H,5-14H2,1-4H3/b18-15-.
What are the key properties of methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate?
methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate has a molecular weight of 336.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3,4-dicyclohexyl-2-trimethylsilylbut-3-enoate is sourced from PubChem (CID 154720503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).