7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid

C21H36O5Si — CID 19042101

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
SMILESCOc1ccc(C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C21H36O5Si/c1-21(2,3)27(6,7)26-14-10-8-9-11-17(20(22)23)16-12-13-18(24-4)19(15-16)25-5/h12-13,15,17H,8-11,14H2,1-7H3,(H,22,23)
InChIKeySBLFOMDXCPWADT-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.45
Rot. Bonds11

About 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid

7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid (PubChem CID 19042101) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
PubChem CID19042101
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
SMILESCOc1ccc(C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C21H36O5Si/c1-21(2,3)27(6,7)26-14-10-8-9-11-17(20(22)23)16-12-13-18(24-4)19(15-16)25-5/h12-13,15,17H,8-11,14H2,1-7H3,(H,22,23)
InChIKeySBLFOMDXCPWADT-UHFFFAOYSA-N
XLogP5.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
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

4-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-methoxyphenyl)butanoic acid
CID 69403957
5-[tert-butyl(diphenyl)silyl]oxy-2-(3-methoxy-4-methylphenyl)pentanoic acid
CID 153321677
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175994854
14-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-diphenylacetyl)oxytetradecanoic acid
CID 67997848
6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoic acid
CID 19776884
8-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)octanoic acid
CID 142782912
tert-butyl-[8-[tert-butyl(dimethyl)silyl]oxy-1-phenyloctoxy]-dimethylsilane
CID 10789748
4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenol
CID 10550387
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
6-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyridin-3-ylhexanamide
CID 10783116
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid (CID 19042101) is 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid is COc1ccc(C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)O)cc1OC.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid?
The InChIKey is SBLFOMDXCPWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-21(2,3)27(6,7)26-14-10-8-9-11-17(20(22)23)16-12-13-18(24-4)19(15-16)25-5/h12-13,15,17H,8-11,14H2,1-7H3,(H,22,23).
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid?
7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid has a molecular weight of 396.60 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid is sourced from PubChem (CID 19042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).