ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate

C19H40O3Si — CID 10521413

IUPACethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate
SMILESCCOC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)CC(C)C
InChIInChI=1S/C19H40O3Si/c1-9-21-18(20)17(15-16(2)3)13-11-10-12-14-22-23(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyMDEFINDYPAUAOW-UHFFFAOYSA-N
MW344.61 g/mol
LogP5.79
Rot. Bonds11

About ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate

ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate (PubChem CID 10521413) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate
PubChem CID10521413
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate
SMILESCCOC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)CC(C)C
InChIInChI=1S/C19H40O3Si/c1-9-21-18(20)17(15-16(2)3)13-11-10-12-14-22-23(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyMDEFINDYPAUAOW-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate?
The IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate (CID 10521413) is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate.
What is the SMILES notation for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate?
The canonical SMILES for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate is CCOC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)CC(C)C.
What is the InChIKey of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate?
The InChIKey is MDEFINDYPAUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-9-21-18(20)17(15-16(2)3)13-11-10-12-14-22-23(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3.
What are the key properties of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate?
ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate has a molecular weight of 344.61 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)heptanoate is sourced from PubChem (CID 10521413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).