3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol

C34H58O5Si2 — CID 161443652

IUPAC3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol
SMILESCc1cc(OCCC(=O)O)cc(C)c1[SiH](C(C)C)C(C)C.Cc1cc(OCCCO)cc(C)c1[SiH](C(C)C)C(C)C
InChIInChI=1S/C17H28O3Si.C17H30O2Si/c1-11(2)21(12(3)4)17-13(5)9-15(10-14(17)6)20-8-7-16(18)19;1-12(2)20(13(3)4)17-14(5)10-16(11-15(17)6)19-9-7-8-18/h9-12,21H,7-8H2,1-6H3,(H,18,19);10-13,18,20H,7-9H2,1-6H3
InChIKeyVZPOVYHDNOSOIM-UHFFFAOYSA-N
MW603.00 g/mol
LogP6.73
Rot. Bonds14

About 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol

3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol (PubChem CID 161443652) has the molecular formula C34H58O5Si2 and a molecular weight of 603.00 g/mol. Its IUPAC name is 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol
PubChem CID161443652
Molecular FormulaC34H58O5Si2
Molecular Weight603.00 g/mol
Exact Mass602.38
IUPAC Name3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol
SMILESCc1cc(OCCC(=O)O)cc(C)c1[SiH](C(C)C)C(C)C.Cc1cc(OCCCO)cc(C)c1[SiH](C(C)C)C(C)C
InChIInChI=1S/C17H28O3Si.C17H30O2Si/c1-11(2)21(12(3)4)17-13(5)9-15(10-14(17)6)20-8-7-16(18)19;1-12(2)20(13(3)4)17-14(5)10-16(11-15(17)6)19-9-7-8-18/h9-12,21H,7-8H2,1-6H3,(H,18,19);10-13,18,20H,7-9H2,1-6H3
InChIKeyVZPOVYHDNOSOIM-UHFFFAOYSA-N
XLogP6.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
CID 158348793
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
CID 53263869
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
CID 118893996
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403

Frequently Asked Questions

What is the IUPAC name of 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol (CID 161443652) is 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol is Cc1cc(OCCC(=O)O)cc(C)c1[SiH](C(C)C)C(C)C.Cc1cc(OCCCO)cc(C)c1[SiH](C(C)C)C(C)C.
What is the InChIKey of 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol?
The InChIKey is VZPOVYHDNOSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si.C17H30O2Si/c1-11(2)21(12(3)4)17-13(5)9-15(10-14(17)6)20-8-7-16(18)19;1-12(2)20(13(3)4)17-14(5)10-16(11-15(17)6)19-9-7-8-18/h9-12,21H,7-8H2,1-6H3,(H,18,19);10-13,18,20H,7-9H2,1-6H3.
What are the key properties of 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol?
3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol has a molecular weight of 603.00 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol is sourced from PubChem (CID 161443652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).