4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid

C29H38O8Si — CID 142355047

IUPAC4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
SMILESCC(C)C(=O)Oc1ccc(COC(=O)c2ccc(CC(CCC(=O)O)C(=O)OCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C29H38O8Si/c1-20(2)27(32)37-25-13-8-22(9-14-25)19-36-28(33)23-10-6-21(7-11-23)18-24(12-15-26(30)31)29(34)35-16-17-38(3,4)5/h6-11,13-14,20,24H,12,15-19H2,1-5H3,(H,30,31)
InChIKeyYNSHCOIJDUDYTC-UHFFFAOYSA-N
MW542.70 g/mol
LogP5.51
Rot. Bonds14

About 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid

4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid (PubChem CID 142355047) has the molecular formula C29H38O8Si and a molecular weight of 542.70 g/mol. Its IUPAC name is 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid.

Molecular Properties

Compound Name4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
PubChem CID142355047
Molecular FormulaC29H38O8Si
Molecular Weight542.70 g/mol
Exact Mass542.23
IUPAC Name4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
SMILESCC(C)C(=O)Oc1ccc(COC(=O)c2ccc(CC(CCC(=O)O)C(=O)OCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C29H38O8Si/c1-20(2)27(32)37-25-13-8-22(9-14-25)19-36-28(33)23-10-6-21(7-11-23)18-24(12-15-26(30)31)29(34)35-16-17-38(3,4)5/h6-11,13-14,20,24H,12,15-19H2,1-5H3,(H,30,31)
InChIKeyYNSHCOIJDUDYTC-UHFFFAOYSA-N
XLogP5.51
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid with MolForge

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Related Compounds

5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 160520849
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
benzyl 4-acetyloxybenzoate
CID 734064
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate
CID 153280637
2-trimethylsilylethyl 4-(2-chloro-2-oxoethyl)benzoate
CID 10804066
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-propan-2-yloxybenzoate
CID 70079883
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid?
The IUPAC name of 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid (CID 142355047) is 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid.
What is the SMILES notation for 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid?
The canonical SMILES for 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid is CC(C)C(=O)Oc1ccc(COC(=O)c2ccc(CC(CCC(=O)O)C(=O)OCC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid?
The InChIKey is YNSHCOIJDUDYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O8Si/c1-20(2)27(32)37-25-13-8-22(9-14-25)19-36-28(33)23-10-6-21(7-11-23)18-24(12-15-26(30)31)29(34)35-16-17-38(3,4)5/h6-11,13-14,20,24H,12,15-19H2,1-5H3,(H,30,31).
What are the key properties of 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid?
4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid has a molecular weight of 542.70 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid is sourced from PubChem (CID 142355047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).