[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate

C21H40O2Si — CID 12062913

IUPAC[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C[Si](C)(C)C)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H40O2Si/c1-20(2,3)18-12-10-16(11-13-18)17(15-24(7,8)9)14-23-19(22)21(4,5)6/h18H,10-15H2,1-9H3/b17-16-
InChIKeyKRSWWJKFLXXTIE-MSUUIHNZSA-N
MW352.64 g/mol
LogP6.45
Rot. Bonds4

About [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate

[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate (PubChem CID 12062913) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate
PubChem CID12062913
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C[Si](C)(C)C)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H40O2Si/c1-20(2,3)18-12-10-16(11-13-18)17(15-24(7,8)9)14-23-19(22)21(4,5)6/h18H,10-15H2,1-9H3/b17-16-
InChIKeyKRSWWJKFLXXTIE-MSUUIHNZSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.45
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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Related Compounds

ethyl (Z)-3-(4-tert-butylcyclohexen-1-yl)-2-(trimethylsilylmethyl)prop-2-enoate
CID 101274652
[5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate
CID 10497384
Ethyl 2-(4-(tert-butyl)cyclohexylidene)propanoate
CID 10857539
Ethyl 2-(4-methylcyclohexylidene)-3-trimethylsilylpropanoate
CID 11119110
[(2Z,6S)-6,7-dimethyl-3-(trimethylsilylmethyl)octa-2,7-dienyl] 2,2-dimethylpropanoate
CID 11174747
ethyl (Z)-4-(4-tert-butylcyclohexylidene)-2-(trimethylsilylmethyl)but-2-enoate
CID 11186748
(2-Cyclohexylidene-3-trimethylsilylpropyl) 2,2-dimethylpropanoate
CID 12062908
ethyl (E)-4-(4-tert-butylcyclohexylidene)-2-(trimethylsilylmethyl)but-2-enoate
CID 12155380
ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)-2-(trimethylsilylmethyl)prop-2-enoate
CID 12155398
Ethyl 2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropanoate
CID 15891480
Ethyl 2-[4-(2-methylbutan-2-yl)cyclohexylidene]propanoate
CID 86188965
Ethyl 2-(2-tert-butylcyclohexylidene)propanoate
CID 104503442

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate (CID 12062913) is [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C[Si](C)(C)C)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate?
The InChIKey is KRSWWJKFLXXTIE-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-20(2,3)18-12-10-16(11-13-18)17(15-24(7,8)9)14-23-19(22)21(4,5)6/h18H,10-15H2,1-9H3/b17-16-.
What are the key properties of [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate?
[2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate has a molecular weight of 352.64 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 12062913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).