ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate

C23H38O4SSi — CID 138971432

IUPACethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C/S(=O)(=O)c1ccccc1)CC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O4SSi/c1-8-27-21(24)14-15-23(5,17-19-29(6,7)22(2,3)4)16-18-28(25,26)20-12-10-9-11-13-20/h9-13,16,18H,8,14-15,17,19H2,1-7H3/b18-16+
InChIKeyLMPCKESGHFLKJI-FBMGVBCBSA-N
MW438.71 g/mol
LogP6.22
Rot. Bonds10

About ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate

ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate (PubChem CID 138971432) has the molecular formula C23H38O4SSi and a molecular weight of 438.71 g/mol. Its IUPAC name is ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
PubChem CID138971432
Molecular FormulaC23H38O4SSi
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Nameethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C/S(=O)(=O)c1ccccc1)CC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O4SSi/c1-8-27-21(24)14-15-23(5,17-19-29(6,7)22(2,3)4)16-18-28(25,26)20-12-10-9-11-13-20/h9-13,16,18H,8,14-15,17,19H2,1-7H3/b18-16+
InChIKeyLMPCKESGHFLKJI-FBMGVBCBSA-N
XLogP6.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate?
The IUPAC name of ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate (CID 138971432) is ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate.
What is the SMILES notation for ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate?
The canonical SMILES for ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate is CCOC(=O)CCC(C)(/C=C/S(=O)(=O)c1ccccc1)CC[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate?
The InChIKey is LMPCKESGHFLKJI-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H38O4SSi/c1-8-27-21(24)14-15-23(5,17-19-29(6,7)22(2,3)4)16-18-28(25,26)20-12-10-9-11-13-20/h9-13,16,18H,8,14-15,17,19H2,1-7H3/b18-16+.
What are the key properties of ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate?
ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate has a molecular weight of 438.71 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate is sourced from PubChem (CID 138971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).