dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate

C22H40O5Si — CID 16720062

IUPACdimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate
SMILESCOC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)(CC1CCCCC1)C(=O)OC
InChIInChI=1S/C22H40O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h11-12,18H,8-10,13-17H2,1-7H3/b12-11+
InChIKeySSYYGGSTSIWDPI-VAWYXSNFSA-N
MW412.64 g/mol
LogP5.26
Rot. Bonds9

About dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate

dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate (PubChem CID 16720062) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate
PubChem CID16720062
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Namedimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate
SMILESCOC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)(CC1CCCCC1)C(=O)OC
InChIInChI=1S/C22H40O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h11-12,18H,8-10,13-17H2,1-7H3/b12-11+
InChIKeySSYYGGSTSIWDPI-VAWYXSNFSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
Methyl 11-oxo-3-trimethylsilyloxyspiro[5.5]undeca-2,4-diene-10-carboxylate
CID 134866251
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
Dimethyl 6-(trimethylsilyloxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 135068431
Sarpong43
CID 139188011
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
CID 10716635
2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
CID 11416998

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate (CID 16720062) is dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate is COC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)(CC1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate?
The InChIKey is SSYYGGSTSIWDPI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-21(2,3)28(6,7)27-16-12-11-15-22(19(23)25-4,20(24)26-5)17-18-13-9-8-10-14-18/h11-12,18H,8-10,13-17H2,1-7H3/b12-11+.
What are the key properties of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate?
dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate has a molecular weight of 412.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate is sourced from PubChem (CID 16720062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).