7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide

C55H111NO3 — CID 123359942

IUPAC7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H111NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)51(57)53(5,6)49-52(3,4)45-46-55(9,10)59-48-47-54(7,8)58-12/h50H,13-49H2,1-12H3
InChIKeyMFRJJKYMLCJXJS-UHFFFAOYSA-N
MW834.50 g/mol
LogP18.17
Rot. Bonds44

About 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide

7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide (PubChem CID 123359942) has the molecular formula C55H111NO3 and a molecular weight of 834.50 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide
PubChem CID123359942
Molecular FormulaC55H111NO3
Molecular Weight834.50 g/mol
Exact Mass833.86
IUPAC Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H111NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)51(57)53(5,6)49-52(3,4)45-46-55(9,10)59-48-47-54(7,8)58-12/h50H,13-49H2,1-12H3
InChIKeyMFRJJKYMLCJXJS-UHFFFAOYSA-N
XLogP18.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.50
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide (CID 123359942) is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide?
The InChIKey is MFRJJKYMLCJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)51(57)53(5,6)49-52(3,4)45-46-55(9,10)59-48-47-54(7,8)58-12/h50H,13-49H2,1-12H3.
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide?
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide has a molecular weight of 834.50 g/mol, XLogP of 18.17, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide is sourced from PubChem (CID 123359942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).