3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid

C30H46O3Si — CID 11070919

IUPAC3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H46O3Si/c1-19(2)27-17-26(11-13-29(27)33-34(20(3)4,21(5)6)22(7)8)18-28-23(9)15-25(16-24(28)10)12-14-30(31)32/h11,13,15-17,19-22H,12,14,18H2,1-10H3,(H,31,32)
InChIKeyQOVGQDFIWLGYND-UHFFFAOYSA-N
MW482.78 g/mol
LogP8.59
Rot. Bonds11

About 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid

3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid (PubChem CID 11070919) has the molecular formula C30H46O3Si and a molecular weight of 482.78 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid
PubChem CID11070919
Molecular FormulaC30H46O3Si
Molecular Weight482.78 g/mol
Exact Mass482.32
IUPAC Name3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H46O3Si/c1-19(2)27-17-26(11-13-29(27)33-34(20(3)4,21(5)6)22(7)8)18-28-23(9)15-25(16-24(28)10)12-14-30(31)32/h11,13,15-17,19-22H,12,14,18H2,1-10H3,(H,31,32)
InChIKeyQOVGQDFIWLGYND-UHFFFAOYSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
CID 66762412
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-(3-formyl-4-trimethylsilyloxyphenyl)propanoic acid
CID 167737995
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid (CID 11070919) is 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid is Cc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid?
The InChIKey is QOVGQDFIWLGYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3Si/c1-19(2)27-17-26(11-13-29(27)33-34(20(3)4,21(5)6)22(7)8)18-28-23(9)15-25(16-24(28)10)12-14-30(31)32/h11,13,15-17,19-22H,12,14,18H2,1-10H3,(H,31,32).
What are the key properties of 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid?
3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid has a molecular weight of 482.78 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 11070919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).