1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one

C25H52O4Si — CID 87183545

IUPAC1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(27)23(28)24(29)30(5,6)25(2,3)4/h22-24,27-29H,7-20H2,1-6H3
InChIKeyLPBOXQPUCLHWBP-UHFFFAOYSA-N
MW444.77 g/mol
LogP6.17
Rot. Bonds18

About 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one

1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one (PubChem CID 87183545) has the molecular formula C25H52O4Si and a molecular weight of 444.77 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one
PubChem CID87183545
Molecular FormulaC25H52O4Si
Molecular Weight444.77 g/mol
Exact Mass444.36
IUPAC Name1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(27)23(28)24(29)30(5,6)25(2,3)4/h22-24,27-29H,7-20H2,1-6H3
InChIKeyLPBOXQPUCLHWBP-UHFFFAOYSA-N
XLogP6.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 56.17
H-Bond Donors ≤ 53
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 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one (CID 87183545) is 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one is CCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one?
The InChIKey is LPBOXQPUCLHWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(27)23(28)24(29)30(5,6)25(2,3)4/h22-24,27-29H,7-20H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one?
1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one has a molecular weight of 444.77 g/mol, XLogP of 6.17, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one is sourced from PubChem (CID 87183545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).