methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate

C21H32O4Si — CID 68710702

IUPACmethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate
SMILESCOC(=O)CCCCC(=O)C=Cc1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-19-13-9-7-11-17(19)15-16-18(22)12-8-10-14-20(23)24-4/h7,9,11,13,15-16H,8,10,12,14H2,1-6H3
InChIKeyYJBKSILOHQOJON-UHFFFAOYSA-N
MW376.57 g/mol
LogP5.39
Rot. Bonds9

About methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate

methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate (PubChem CID 68710702) has the molecular formula C21H32O4Si and a molecular weight of 376.57 g/mol. Its IUPAC name is methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate.

Molecular Properties

Compound Namemethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate
PubChem CID68710702
Molecular FormulaC21H32O4Si
Molecular Weight376.57 g/mol
Exact Mass376.21
IUPAC Namemethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate
SMILESCOC(=O)CCCCC(=O)C=Cc1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-19-13-9-7-11-17(19)15-16-18(22)12-8-10-14-20(23)24-4/h7,9,11,13,15-16H,8,10,12,14H2,1-6H3
InChIKeyYJBKSILOHQOJON-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate with MolForge

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Related Compounds

(E)-1-(2-methoxyphenyl)oct-1-en-3-one
CID 135037607
(E)-8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxyoct-7-enoic acid
CID 68706971
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
methyl (E)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]prop-2-enoate
CID 50992564
2-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 10900635
(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
2-[tert-butyl(dimethyl)silyl]oxyphenol
CID 10878826
(E)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-phenylprop-2-en-1-ol
CID 10925869
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
CID 15094917
[2-[(Z)-3-oxonon-1-enyl]phenyl] (Z)-but-2-enoate
CID 92529134

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate?
The IUPAC name of methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate (CID 68710702) is methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate.
What is the SMILES notation for methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate?
The canonical SMILES for methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate is COC(=O)CCCCC(=O)C=Cc1ccccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate?
The InChIKey is YJBKSILOHQOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-19-13-9-7-11-17(19)15-16-18(22)12-8-10-14-20(23)24-4/h7,9,11,13,15-16H,8,10,12,14H2,1-6H3.
What are the key properties of methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate?
methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate has a molecular weight of 376.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate is sourced from PubChem (CID 68710702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).