ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate

C27H54O5Si — CID 10074163

IUPACethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C27H54O5Si/c1-5-30-27(29)24(23-33(2,3)4)25(28)19-15-13-11-9-7-6-8-10-12-14-17-21-31-26-20-16-18-22-32-26/h24-26,28H,5-23H2,1-4H3
InChIKeyHEXIZDMJIOMOPZ-UHFFFAOYSA-N
MW486.81 g/mol
LogP7.09
Rot. Bonds20

About ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate

ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate (PubChem CID 10074163) has the molecular formula C27H54O5Si and a molecular weight of 486.81 g/mol. Its IUPAC name is ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
PubChem CID10074163
Molecular FormulaC27H54O5Si
Molecular Weight486.81 g/mol
Exact Mass486.37
IUPAC Nameethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C27H54O5Si/c1-5-30-27(29)24(23-33(2,3)4)25(28)19-15-13-11-9-7-6-8-10-12-14-17-21-31-26-20-16-18-22-32-26/h24-26,28H,5-23H2,1-4H3
InChIKeyHEXIZDMJIOMOPZ-UHFFFAOYSA-N
XLogP7.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
CID 89297497
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
2-Trimethylsilylethyl 3-hydroxy-10,10-dimethoxydecanoate
CID 134974912
tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate
CID 134990271
(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid
CID 162397395
Ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
CID 10076615
Ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate
CID 10434719
Ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
CID 10477822
(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid
CID 10935048

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The IUPAC name of ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate (CID 10074163) is ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate.
What is the SMILES notation for ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The canonical SMILES for ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate is CCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The InChIKey is HEXIZDMJIOMOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5Si/c1-5-30-27(29)24(23-33(2,3)4)25(28)19-15-13-11-9-7-6-8-10-12-14-17-21-31-26-20-16-18-22-32-26/h24-26,28H,5-23H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate has a molecular weight of 486.81 g/mol, XLogP of 7.09, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate is sourced from PubChem (CID 10074163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).