[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate

C39H80O4Si — CID 10371948

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H80O4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38(40)43-37(36-42-44(6,7)39(3,4)5)35-41-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h37H,8-36H2,1-7H3
InChIKeyZMHHPYRHWHJLNJ-UHFFFAOYSA-N
MW641.15 g/mol
LogP13.12
Rot. Bonds33

About [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate

[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate (PubChem CID 10371948) has the molecular formula C39H80O4Si and a molecular weight of 641.15 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
PubChem CID10371948
Molecular FormulaC39H80O4Si
Molecular Weight641.15 g/mol
Exact Mass640.58
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H80O4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38(40)43-37(36-42-44(6,7)39(3,4)5)35-41-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h37H,8-36H2,1-7H3
InChIKeyZMHHPYRHWHJLNJ-UHFFFAOYSA-N
XLogP13.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 513.12
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'}

Analyze [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate (CID 10371948) is [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate?
The InChIKey is ZMHHPYRHWHJLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38(40)43-37(36-42-44(6,7)39(3,4)5)35-41-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h37H,8-36H2,1-7H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate has a molecular weight of 641.15 g/mol, XLogP of 13.12, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 10371948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).