[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate

C30H62O4Si — CID 14179743

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C30H62O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-25-28(33-27(4)31)29(26(2)3)34-35(8,9)30(5,6)7/h26,28-29H,10-25H2,1-9H3
InChIKeyKAYKLGKVHQEMJV-UHFFFAOYSA-N
MW514.91 g/mol
LogP9.46
Rot. Bonds22

About [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate

[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate (PubChem CID 14179743) has the molecular formula C30H62O4Si and a molecular weight of 514.91 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate
PubChem CID14179743
Molecular FormulaC30H62O4Si
Molecular Weight514.91 g/mol
Exact Mass514.44
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C30H62O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-25-28(33-27(4)31)29(26(2)3)34-35(8,9)30(5,6)7/h26,28-29H,10-25H2,1-9H3
InChIKeyKAYKLGKVHQEMJV-UHFFFAOYSA-N
XLogP9.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 59.46
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate (CID 14179743) is [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate?
The InChIKey is KAYKLGKVHQEMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-25-28(33-27(4)31)29(26(2)3)34-35(8,9)30(5,6)7/h26,28-29H,10-25H2,1-9H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate?
[3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate has a molecular weight of 514.91 g/mol, XLogP of 9.46, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate is sourced from PubChem (CID 14179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).