methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate

C27H46O4Si2 — CID 59615928

IUPACmethyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(CO[Si](C)(C)C(C)(C)C)cc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H46O4Si2/c1-26(2,3)32(8,9)30-20-23-17-22(15-13-12-14-16-25(28)29-7)18-24(19-23)21-31-33(10,11)27(4,5)6/h17-19H,12,14,16,20-21H2,1-11H3
InChIKeyCSRNFBQSTAUKMN-UHFFFAOYSA-N
MW490.83 g/mol
LogP7.43
Rot. Bonds9

About methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate

methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate (PubChem CID 59615928) has the molecular formula C27H46O4Si2 and a molecular weight of 490.83 g/mol. Its IUPAC name is methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate
PubChem CID59615928
Molecular FormulaC27H46O4Si2
Molecular Weight490.83 g/mol
Exact Mass490.29
IUPAC Namemethyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(CO[Si](C)(C)C(C)(C)C)cc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H46O4Si2/c1-26(2,3)32(8,9)30-20-23-17-22(15-13-12-14-16-25(28)29-7)18-24(19-23)21-31-33(10,11)27(4,5)6/h17-19H,12,14,16,20-21H2,1-11H3
InChIKeyCSRNFBQSTAUKMN-UHFFFAOYSA-N
XLogP7.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 57.43
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylphenoxy]acetate
CID 165005191
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
methyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynoate
CID 67983384
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethoxyphenyl]pentan-1-one
CID 46938474
methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate
CID 158655950
bis[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethylphenyl] carbonate
CID 10325443
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxybenzoate
CID 58377303
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
methyl 11-(11,20,25,34,39-pentadodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
CID 102377643
N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide
CID 139075343
methyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carboxylate
CID 90375137

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate (CID 59615928) is methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cc(CO[Si](C)(C)C(C)(C)C)cc(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate?
The InChIKey is CSRNFBQSTAUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4Si2/c1-26(2,3)32(8,9)30-20-23-17-22(15-13-12-14-16-25(28)29-7)18-24(19-23)21-31-33(10,11)27(4,5)6/h17-19H,12,14,16,20-21H2,1-11H3.
What are the key properties of methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate?
methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate has a molecular weight of 490.83 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate is sourced from PubChem (CID 59615928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).