2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate

C57H114O4S — CID 123351469

IUPAC2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
SMILESCCCCCCCCCCCCCCCCCCCC(COC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O4S/c1-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-52(62-48-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-2)49-60-53(58)55(5,6)50-54(3,4)51-57(9,10)61-47-46-56(7,8)59-11/h52H,12-51H2,1-11H3
InChIKeyCPYCUELBFOXTRV-UHFFFAOYSA-N
MW895.60 g/mol
LogP19.38
Rot. Bonds48

About 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate

2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate (PubChem CID 123351469) has the molecular formula C57H114O4S and a molecular weight of 895.60 g/mol. Its IUPAC name is 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate.

Molecular Properties

Compound Name2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
PubChem CID123351469
Molecular FormulaC57H114O4S
Molecular Weight895.60 g/mol
Exact Mass894.84
IUPAC Name2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
SMILESCCCCCCCCCCCCCCCCCCCC(COC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O4S/c1-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-52(62-48-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-2)49-60-53(58)55(5,6)50-54(3,4)51-57(9,10)61-47-46-56(7,8)59-11/h52H,12-51H2,1-11H3
InChIKeyCPYCUELBFOXTRV-UHFFFAOYSA-N
XLogP19.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.60
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate?
The IUPAC name of 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate (CID 123351469) is 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate.
What is the SMILES notation for 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate?
The canonical SMILES for 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate is CCCCCCCCCCCCCCCCCCCC(COC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC)SCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate?
The InChIKey is CPYCUELBFOXTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114O4S/c1-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-52(62-48-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-2)49-60-53(58)55(5,6)50-54(3,4)51-57(9,10)61-47-46-56(7,8)59-11/h52H,12-51H2,1-11H3.
What are the key properties of 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate?
2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate has a molecular weight of 895.60 g/mol, XLogP of 19.38, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate is sourced from PubChem (CID 123351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).