methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate

C26H50O4Si — CID 175527408

IUPACmethyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
SMILESCCCC=CCC(C(=O)C[C@@H](CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h12,19,23-24H,7-11,13-18,20-22H2,1-6H3/t23-,24?/m1/s1
InChIKeyDPAORNRKERRQDH-MIHMCVIASA-N
MW454.77 g/mol
LogP7.62
Rot. Bonds20

About methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate

methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate (PubChem CID 175527408) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate.

Molecular Properties

Compound Namemethyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
PubChem CID175527408
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Namemethyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
SMILESCCCC=CCC(C(=O)C[C@@H](CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h12,19,23-24H,7-11,13-18,20-22H2,1-6H3/t23-,24?/m1/s1
InChIKeyDPAORNRKERRQDH-MIHMCVIASA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The IUPAC name of methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate (CID 175527408) is methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate.
What is the SMILES notation for methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The canonical SMILES for methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate is CCCC=CCC(C(=O)C[C@@H](CCCCCCCCCCC)O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
The InChIKey is DPAORNRKERRQDH-MIHMCVIASA-N. The full InChI is InChI=1S/C26H50O4Si/c1-7-9-11-13-14-15-16-17-18-20-23(30-31(4,5)6)22-25(27)24(26(28)29-3)21-19-12-10-8-2/h12,19,23-24H,7-11,13-18,20-22H2,1-6H3/t23-,24?/m1/s1.
What are the key properties of methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate?
methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate has a molecular weight of 454.77 g/mol, XLogP of 7.62, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate is sourced from PubChem (CID 175527408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).