1-O-methyl 18-O-trimethylsilyl octadecanedioate

C22H44O4Si — CID 552377

IUPAC1-O-methyl 18-O-trimethylsilyl octadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C22H44O4Si/c1-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-27(2,3)4/h5-20H2,1-4H3
InChIKeyVLALUKDAKMVPQL-UHFFFAOYSA-N
MW400.68 g/mol
LogP6.78
Rot. Bonds18

About 1-O-methyl 18-O-trimethylsilyl octadecanedioate

1-O-methyl 18-O-trimethylsilyl octadecanedioate (PubChem CID 552377) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is 1-O-methyl 18-O-trimethylsilyl octadecanedioate.

Molecular Properties

Compound Name1-O-methyl 18-O-trimethylsilyl octadecanedioate
PubChem CID552377
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Name1-O-methyl 18-O-trimethylsilyl octadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C22H44O4Si/c1-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-27(2,3)4/h5-20H2,1-4H3
InChIKeyVLALUKDAKMVPQL-UHFFFAOYSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
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

Methyl Palmitate
CID 8181
Methyl Stearate
CID 8201
Methyl Pentadecanoate
CID 23518
Methyl behenate
CID 13584
Methyl margarate
CID 15609
Methyl arachidate
CID 14259
Methyl Pentacosanoate
CID 41431
Dimethyl tetradecanedioate
CID 78727
Trimethylsilyl stearate
CID 87777
Dimethyl octadecanedioate
CID 566760
Methyl triacontanate
CID 12400
Methyl nonadecan-1-oate
CID 15610

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 18-O-trimethylsilyl octadecanedioate?
The IUPAC name of 1-O-methyl 18-O-trimethylsilyl octadecanedioate (CID 552377) is 1-O-methyl 18-O-trimethylsilyl octadecanedioate.
What is the SMILES notation for 1-O-methyl 18-O-trimethylsilyl octadecanedioate?
The canonical SMILES for 1-O-methyl 18-O-trimethylsilyl octadecanedioate is COC(=O)CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C.
What is the InChIKey of 1-O-methyl 18-O-trimethylsilyl octadecanedioate?
The InChIKey is VLALUKDAKMVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-27(2,3)4/h5-20H2,1-4H3.
What are the key properties of 1-O-methyl 18-O-trimethylsilyl octadecanedioate?
1-O-methyl 18-O-trimethylsilyl octadecanedioate has a molecular weight of 400.68 g/mol, XLogP of 6.78, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 18-O-trimethylsilyl octadecanedioate is sourced from PubChem (CID 552377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).