tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate

C21H34O4Si — CID 169432229

IUPACtert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(CO[Si](C)(C)C(C)(C)C)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O4Si/c1-20(2,3)25-19(22)14-13-17-16(11-10-12-18(17)23-7)15-24-26(8,9)21(4,5)6/h10-14H,15H2,1-9H3/b14-13+
InChIKeyKYKSNTSLRCEUIQ-BUHFOSPRSA-N
MW378.59 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate

tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate (PubChem CID 169432229) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
PubChem CID169432229
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Nametert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(CO[Si](C)(C)C(C)(C)C)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O4Si/c1-20(2,3)25-19(22)14-13-17-16(11-10-12-18(17)23-7)15-24-26(8,9)21(4,5)6/h10-14H,15H2,1-9H3/b14-13+
InChIKeyKYKSNTSLRCEUIQ-BUHFOSPRSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-[2-(3-cyanopropyl)-6-methoxyphenyl]prop-2-enoate
CID 162420498
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
tert-butyl (E)-3-(2-butan-2-yl-6-methoxyphenyl)prop-2-enoate
CID 132937378
methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
CID 19598060
tert-butyl-[[3-methoxy-2-[(1Z)-1-methoxybuta-1,3-dienyl]phenyl]methoxy]-dimethylsilane
CID 15532514
tert-butyl-[(3-methoxy-2-prop-2-enylphenyl)methoxy]-dimethylsilane
CID 11197121
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
CID 68803997
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate
CID 132937386
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate (CID 169432229) is tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate is COc1cccc(CO[Si](C)(C)C(C)(C)C)c1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate?
The InChIKey is KYKSNTSLRCEUIQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-20(2,3)25-19(22)14-13-17-16(11-10-12-18(17)23-7)15-24-26(8,9)21(4,5)6/h10-14H,15H2,1-9H3/b14-13+.
What are the key properties of tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate?
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate has a molecular weight of 378.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 169432229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).