4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one

C30H56O3Si — CID 67808272

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one
SMILESCCCCCCCCCCCCCCCCCc1cc(O[Si](C)(C)C(C)(C)C)c(CC)c(=O)o1
InChIInChI=1S/C30H56O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h25H,8-24H2,1-7H3
InChIKeyKMLYBGRGRAUVDP-UHFFFAOYSA-N
MW492.86 g/mol
LogP10.00
Rot. Bonds19

About 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one

4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one (PubChem CID 67808272) has the molecular formula C30H56O3Si and a molecular weight of 492.86 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one
PubChem CID67808272
Molecular FormulaC30H56O3Si
Molecular Weight492.86 g/mol
Exact Mass492.40
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one
SMILESCCCCCCCCCCCCCCCCCc1cc(O[Si](C)(C)C(C)(C)C)c(CC)c(=O)o1
InChIInChI=1S/C30H56O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h25H,8-24H2,1-7H3
InChIKeyKMLYBGRGRAUVDP-UHFFFAOYSA-N
XLogP10.00
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one (CID 67808272) is 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one is CCCCCCCCCCCCCCCCCc1cc(O[Si](C)(C)C(C)(C)C)c(CC)c(=O)o1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one?
The InChIKey is KMLYBGRGRAUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h25H,8-24H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one has a molecular weight of 492.86 g/mol, XLogP of 10.00, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one is sourced from PubChem (CID 67808272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).