1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate

C41H68O5Si — CID 20578345

IUPAC1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H68O5Si/c1-6-8-10-12-13-14-15-17-25-31-40(43)46-37(26-20-16-11-9-7-2)32-33-44-34-36(42)35-45-47(41(3,4)5,38-27-21-18-22-28-38)39-29-23-19-24-30-39/h18-19,21-24,27-30,36-37,42H,6-17,20,25-26,31-35H2,1-5H3
InChIKeyITPHLOAJDTXXCB-UHFFFAOYSA-N
MW669.08 g/mol
LogP9.52
Rot. Bonds27

About 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate

1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate (PubChem CID 20578345) has the molecular formula C41H68O5Si and a molecular weight of 669.08 g/mol. Its IUPAC name is 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate.

Molecular Properties

Compound Name1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
PubChem CID20578345
Molecular FormulaC41H68O5Si
Molecular Weight669.08 g/mol
Exact Mass668.48
IUPAC Name1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H68O5Si/c1-6-8-10-12-13-14-15-17-25-31-40(43)46-37(26-20-16-11-9-7-2)32-33-44-34-36(42)35-45-47(41(3,4)5,38-27-21-18-22-28-38)39-29-23-19-24-30-39/h18-19,21-24,27-30,36-37,42H,6-17,20,25-26,31-35H2,1-5H3
InChIKeyITPHLOAJDTXXCB-UHFFFAOYSA-N
XLogP9.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.08
LogP ≤ 59.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate?
The IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate (CID 20578345) is 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate.
What is the SMILES notation for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate?
The canonical SMILES for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate?
The InChIKey is ITPHLOAJDTXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5Si/c1-6-8-10-12-13-14-15-17-25-31-40(43)46-37(26-20-16-11-9-7-2)32-33-44-34-36(42)35-45-47(41(3,4)5,38-27-21-18-22-28-38)39-29-23-19-24-30-39/h18-19,21-24,27-30,36-37,42H,6-17,20,25-26,31-35H2,1-5H3.
What are the key properties of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate?
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate has a molecular weight of 669.08 g/mol, XLogP of 9.52, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate is sourced from PubChem (CID 20578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).