ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate

C34H54O5SSi2 — CID 90886977

IUPACethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate
SMILESCCOC(=O)C=CC=C(CC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H54O5SSi2/c1-13-26(16-15-17-32(35)36-14-2)31-21-20-30(40-31)25-37-29-19-18-27(23-38-41(9,10)33(3,4)5)28(22-29)24-39-42(11,12)34(6,7)8/h15-22H,13-14,23-25H2,1-12H3
InChIKeyOZWQSNCTAJWFSM-UHFFFAOYSA-N
MW631.04 g/mol
LogP10.28
Rot. Bonds14

About ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate

ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate (PubChem CID 90886977) has the molecular formula C34H54O5SSi2 and a molecular weight of 631.04 g/mol. Its IUPAC name is ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate
PubChem CID90886977
Molecular FormulaC34H54O5SSi2
Molecular Weight631.04 g/mol
Exact Mass630.32
IUPAC Nameethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate
SMILESCCOC(=O)C=CC=C(CC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H54O5SSi2/c1-13-26(16-15-17-32(35)36-14-2)31-21-20-30(40-31)25-37-29-19-18-27(23-38-41(9,10)33(3,4)5)28(22-29)24-39-42(11,12)34(6,7)8/h15-22H,13-14,23-25H2,1-12H3
InChIKeyOZWQSNCTAJWFSM-UHFFFAOYSA-N
XLogP10.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate?
The IUPAC name of ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate (CID 90886977) is ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate?
The canonical SMILES for ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate is CCOC(=O)C=CC=C(CC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1.
What is the InChIKey of ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate?
The InChIKey is OZWQSNCTAJWFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O5SSi2/c1-13-26(16-15-17-32(35)36-14-2)31-21-20-30(40-31)25-37-29-19-18-27(23-38-41(9,10)33(3,4)5)28(22-29)24-39-42(11,12)34(6,7)8/h15-22H,13-14,23-25H2,1-12H3.
What are the key properties of ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate?
ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate has a molecular weight of 631.04 g/mol, XLogP of 10.28, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hepta-2,4-dienoate is sourced from PubChem (CID 90886977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).