ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate

C17H32O3Si — CID 123571132

IUPACethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC=CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-19-16(18)14(2)12-10-11-13-15(3)20-21(7,8)17(4,5)6/h10-12,15H,9,13H2,1-8H3/t15-/m0/s1
InChIKeyKSEZTRRNPBUHDX-HNNXBMFYSA-N
MW312.53 g/mol
LogP4.85
Rot. Bonds7

About ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate

ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate (PubChem CID 123571132) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
PubChem CID123571132
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nameethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC=CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-19-16(18)14(2)12-10-11-13-15(3)20-21(7,8)17(4,5)6/h10-12,15H,9,13H2,1-8H3/t15-/m0/s1
InChIKeyKSEZTRRNPBUHDX-HNNXBMFYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.85
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate?
The IUPAC name of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate (CID 123571132) is ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate.
What is the SMILES notation for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate?
The canonical SMILES for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate is CCOC(=O)C(C)=CC=CC[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate?
The InChIKey is KSEZTRRNPBUHDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-9-19-16(18)14(2)12-10-11-13-15(3)20-21(7,8)17(4,5)6/h10-12,15H,9,13H2,1-8H3/t15-/m0/s1.
What are the key properties of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate?
ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate has a molecular weight of 312.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,4-dienoate is sourced from PubChem (CID 123571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).