3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid

C21H38O4Si2 — CID 11015109

IUPAC3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11,13,15H,12,14H2,1-10H3,(H,22,23)
InChIKeyJZWHTNRWMPBGFS-UHFFFAOYSA-N
MW410.70 g/mol
LogP6.47
Rot. Bonds7

About 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid (PubChem CID 11015109) has the molecular formula C21H38O4Si2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
PubChem CID11015109
Molecular FormulaC21H38O4Si2
Molecular Weight410.70 g/mol
Exact Mass410.23
IUPAC Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11,13,15H,12,14H2,1-10H3,(H,22,23)
InChIKeyJZWHTNRWMPBGFS-UHFFFAOYSA-N
XLogP6.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
CID 19375763
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetic acid
CID 167715814
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
CID 142730774
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methylethanamine
CID 167731618
3-(3-formyl-4-trimethylsilyloxyphenyl)propanoic acid
CID 167737995
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
2-methylpropyl N-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]carbamate
CID 91749297
[2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenoxy]-tert-butyl-dimethylsilane
CID 102589109
3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
CID 24823856

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid (CID 11015109) is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The InChIKey is JZWHTNRWMPBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11,13,15H,12,14H2,1-10H3,(H,22,23).
What are the key properties of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid has a molecular weight of 410.70 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 11015109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).