methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate

C31H70O6Si4 — CID 53438945

IUPACmethyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate
SMILESCCCCCCCCCC(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H70O6Si4/c1-15-16-17-18-19-20-21-23-27(34-38(3,4)5)29(36-40(9,10)11)26-30(37-41(12,13)14)28(35-39(6,7)8)24-22-25-31(32)33-2/h27-30H,15-26H2,1-14H3
InChIKeyBCTOPFSVCZGKTN-UHFFFAOYSA-N
MW651.24 g/mol
LogP9.74
Rot. Bonds24

About methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate

methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate (PubChem CID 53438945) has the molecular formula C31H70O6Si4 and a molecular weight of 651.24 g/mol. Its IUPAC name is methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate.

Molecular Properties

Compound Namemethyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate
PubChem CID53438945
Molecular FormulaC31H70O6Si4
Molecular Weight651.24 g/mol
Exact Mass650.42
IUPAC Namemethyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate
SMILESCCCCCCCCCC(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H70O6Si4/c1-15-16-17-18-19-20-21-23-27(34-38(3,4)5)29(36-40(9,10)11)26-30(37-41(12,13)14)28(35-39(6,7)8)24-22-25-31(32)33-2/h27-30H,15-26H2,1-14H3
InChIKeyBCTOPFSVCZGKTN-UHFFFAOYSA-N
XLogP9.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.24
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate?
The IUPAC name of methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate (CID 53438945) is methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate.
What is the SMILES notation for methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate?
The canonical SMILES for methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate is CCCCCCCCCC(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate?
The InChIKey is BCTOPFSVCZGKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H70O6Si4/c1-15-16-17-18-19-20-21-23-27(34-38(3,4)5)29(36-40(9,10)11)26-30(37-41(12,13)14)28(35-39(6,7)8)24-22-25-31(32)33-2/h27-30H,15-26H2,1-14H3.
What are the key properties of methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate?
methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate has a molecular weight of 651.24 g/mol, XLogP of 9.74, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,8,9-tetrakis(trimethylsilyloxy)octadecanoate is sourced from PubChem (CID 53438945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).