2,3-bis(trimethylsilyloxy)propyl icosanoate

C29H62O4Si2 — CID 537899

IUPAC2,3-bis(trimethylsilyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C29H62O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(30)31-26-28(33-35(5,6)7)27-32-34(2,3)4/h28H,8-27H2,1-7H3
InChIKeyKIQRTLCOMLAEFH-UHFFFAOYSA-N
MW530.98 g/mol
LogP9.64
Rot. Bonds25

About 2,3-bis(trimethylsilyloxy)propyl icosanoate

2,3-bis(trimethylsilyloxy)propyl icosanoate (PubChem CID 537899) has the molecular formula C29H62O4Si2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 2,3-bis(trimethylsilyloxy)propyl icosanoate.

Molecular Properties

Compound Name2,3-bis(trimethylsilyloxy)propyl icosanoate
PubChem CID537899
Molecular FormulaC29H62O4Si2
Molecular Weight530.98 g/mol
Exact Mass530.42
IUPAC Name2,3-bis(trimethylsilyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C29H62O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(30)31-26-28(33-35(5,6)7)27-32-34(2,3)4/h28H,8-27H2,1-7H3
InChIKeyKIQRTLCOMLAEFH-UHFFFAOYSA-N
XLogP9.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 59.64
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trimethylsilyloxy)propyl icosanoate?
The IUPAC name of 2,3-bis(trimethylsilyloxy)propyl icosanoate (CID 537899) is 2,3-bis(trimethylsilyloxy)propyl icosanoate.
What is the SMILES notation for 2,3-bis(trimethylsilyloxy)propyl icosanoate?
The canonical SMILES for 2,3-bis(trimethylsilyloxy)propyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,3-bis(trimethylsilyloxy)propyl icosanoate?
The InChIKey is KIQRTLCOMLAEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(30)31-26-28(33-35(5,6)7)27-32-34(2,3)4/h28H,8-27H2,1-7H3.
What are the key properties of 2,3-bis(trimethylsilyloxy)propyl icosanoate?
2,3-bis(trimethylsilyloxy)propyl icosanoate has a molecular weight of 530.98 g/mol, XLogP of 9.64, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trimethylsilyloxy)propyl icosanoate is sourced from PubChem (CID 537899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).