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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).