ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate

C20H36O3Si — CID 54468465

IUPACethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C[C@@H]1CCCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h10-11,13,15,17-18H,7-9,12,14,16H2,1-6H3/t17-,18-/m0/s1
InChIKeyXGPYDPHLLUOGOC-ROUUACIJSA-N
MW352.59 g/mol
LogP5.49
Rot. Bonds7

About ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate

ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate (PubChem CID 54468465) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
PubChem CID54468465
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C[C@@H]1CCCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h10-11,13,15,17-18H,7-9,12,14,16H2,1-6H3/t17-,18-/m0/s1
InChIKeyXGPYDPHLLUOGOC-ROUUACIJSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate 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 (2E,4E)-5-[(1S,2R)-2-[(1R,2R)-2-[(1R,2R)-2-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienoate
CID 11047999
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
CID 67216895
1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
CID 10803582
ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
ethyl (E)-3-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 11383617
1-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]ethanone
CID 10422566
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090
ethyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 11587717
[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide
CID 11069350
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate (CID 54468465) is ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate is CCOC(=O)C=CC=C[C@@H]1CCCC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?
The InChIKey is XGPYDPHLLUOGOC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h10-11,13,15,17-18H,7-9,12,14,16H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?
ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate has a molecular weight of 352.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate is sourced from PubChem (CID 54468465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).