[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate

C32H44O5Si — CID 15151951

IUPAC[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate
SMILESCC(=O)OCC#CC(CCCCCCCCC(=O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44O5Si/c1-27(34)36-25-17-20-29(19-12-8-6-5-7-11-18-28(35)26-33)37-38(32(2,3)4,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h9-10,13-16,21-24,29,33H,5-8,11-12,18-19,25-26H2,1-4H3
InChIKeyMDPGTWSDIUJLBC-UHFFFAOYSA-N
MW536.79 g/mol
LogP5.18
Rot. Bonds15

About [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate

[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate (PubChem CID 15151951) has the molecular formula C32H44O5Si and a molecular weight of 536.79 g/mol. Its IUPAC name is [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate.

Molecular Properties

Compound Name[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate
PubChem CID15151951
Molecular FormulaC32H44O5Si
Molecular Weight536.79 g/mol
Exact Mass536.30
IUPAC Name[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate
SMILESCC(=O)OCC#CC(CCCCCCCCC(=O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44O5Si/c1-27(34)36-25-17-20-29(19-12-8-6-5-7-11-18-28(35)26-33)37-38(32(2,3)4,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h9-10,13-16,21-24,29,33H,5-8,11-12,18-19,25-26H2,1-4H3
InChIKeyMDPGTWSDIUJLBC-UHFFFAOYSA-N
XLogP5.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate?
The IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate (CID 15151951) is [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate.
What is the SMILES notation for [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate?
The canonical SMILES for [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate is CC(=O)OCC#CC(CCCCCCCCC(=O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate?
The InChIKey is MDPGTWSDIUJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O5Si/c1-27(34)36-25-17-20-29(19-12-8-6-5-7-11-18-28(35)26-33)37-38(32(2,3)4,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h9-10,13-16,21-24,29,33H,5-8,11-12,18-19,25-26H2,1-4H3.
What are the key properties of [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate?
[4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate has a molecular weight of 536.79 g/mol, XLogP of 5.18, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(diphenyl)silyl]oxy-14-hydroxy-13-oxotetradec-2-ynyl] acetate is sourced from PubChem (CID 15151951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).