methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate

C17H32O3Si — CID 6442545

IUPACmethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-17(2,3)21(5,6)20-15-12-8-7-10-14(15)11-9-13-16(18)19-4/h9,13-15H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+/m1/s1
InChIKeyNHXVVNBNVUCNEH-UXHADMKASA-N
MW312.53 g/mol
LogP4.69
Rot. Bonds5

About methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate

methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate (PubChem CID 6442545) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate
PubChem CID6442545
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-17(2,3)21(5,6)20-15-12-8-7-10-14(15)11-9-13-16(18)19-4/h9,13-15H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+/m1/s1
InChIKeyNHXVVNBNVUCNEH-UXHADMKASA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.69
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate (CID 6442545) is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate is COC(=O)/C=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate?
The InChIKey is NHXVVNBNVUCNEH-UXHADMKASA-N. The full InChI is InChI=1S/C17H32O3Si/c1-17(2,3)21(5,6)20-15-12-8-7-10-14(15)11-9-13-16(18)19-4/h9,13-15H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+/m1/s1.
What are the key properties of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate?
methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate has a molecular weight of 312.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]but-2-enoate is sourced from PubChem (CID 6442545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).