[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate

C53H104O3Si — CID 67233895

IUPAC[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCCC=CC1CC1COC(=O)CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H104O3Si/c1-9-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-43-48(3)51(56-57(7,8)53(4,5)6)45-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-44-49-46-50(49)47-55-52(54)42-10-2/h40,44,48-51H,9-39,41-43,45-47H2,1-8H3/t48-,49?,50?,51-/m0/s1
InChIKeyGGFDOBAJSBDXOD-MUEQVJRESA-N
MW817.50 g/mol
LogP18.44
Rot. Bonds42

About [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate

[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate (PubChem CID 67233895) has the molecular formula C53H104O3Si and a molecular weight of 817.50 g/mol. Its IUPAC name is [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate.

Molecular Properties

Compound Name[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
PubChem CID67233895
Molecular FormulaC53H104O3Si
Molecular Weight817.50 g/mol
Exact Mass816.78
IUPAC Name[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCCC=CC1CC1COC(=O)CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H104O3Si/c1-9-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-43-48(3)51(56-57(7,8)53(4,5)6)45-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-44-49-46-50(49)47-55-52(54)42-10-2/h40,44,48-51H,9-39,41-43,45-47H2,1-8H3/t48-,49?,50?,51-/m0/s1
InChIKeyGGFDOBAJSBDXOD-MUEQVJRESA-N
XLogP18.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.50
LogP ≤ 518.44
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?
The IUPAC name of [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate (CID 67233895) is [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate.
What is the SMILES notation for [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?
The canonical SMILES for [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCCC=CC1CC1COC(=O)CCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?
The InChIKey is GGFDOBAJSBDXOD-MUEQVJRESA-N. The full InChI is InChI=1S/C53H104O3Si/c1-9-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-43-48(3)51(56-57(7,8)53(4,5)6)45-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-44-49-46-50(49)47-55-52(54)42-10-2/h40,44,48-51H,9-39,41-43,45-47H2,1-8H3/t48-,49?,50?,51-/m0/s1.
What are the key properties of [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate?
[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate has a molecular weight of 817.50 g/mol, XLogP of 18.44, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 67233895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).