1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol

C21H42O3Si — CID 173330565

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol
SMILESCCCC(O)C(OCC=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si/c1-10-12-19(22)20(24-25(8,9)21(5,6)7)23-16-15-18(4)14-11-13-17(2)3/h13,15,19-20,22H,10-12,14,16H2,1-9H3
InChIKeyKHVVPOKINBIQEW-UHFFFAOYSA-N
MW370.65 g/mol
LogP6.20
Rot. Bonds11

About 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol

1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol (PubChem CID 173330565) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol
PubChem CID173330565
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol
SMILESCCCC(O)C(OCC=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si/c1-10-12-19(22)20(24-25(8,9)21(5,6)7)23-16-15-18(4)14-11-13-17(2)3/h13,15,19-20,22H,10-12,14,16H2,1-9H3
InChIKeyKHVVPOKINBIQEW-UHFFFAOYSA-N
XLogP6.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol (CID 173330565) is 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol is CCCC(O)C(OCC=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol?
The InChIKey is KHVVPOKINBIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-10-12-19(22)20(24-25(8,9)21(5,6)7)23-16-15-18(4)14-11-13-17(2)3/h13,15,19-20,22H,10-12,14,16H2,1-9H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol?
1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol has a molecular weight of 370.65 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol is sourced from PubChem (CID 173330565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).