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

C55H111NO3 — CID 123454500

IUPAC2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(CC)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H111NO3/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)56-51(57)55(10,14-3)49-52(4,5)45-46-54(8,9)59-48-47-53(6,7)58-11/h50H,12-49H2,1-11H3,(H,56,57)
InChIKeyRIGFBTORFIDXHC-UHFFFAOYSA-N
MW834.50 g/mol
LogP18.22
Rot. Bonds45

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

2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide (PubChem CID 123454500) has the molecular formula C55H111NO3 and a molecular weight of 834.50 g/mol. Its IUPAC name is 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide.

Molecular Properties

Compound Name2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide
PubChem CID123454500
Molecular FormulaC55H111NO3
Molecular Weight834.50 g/mol
Exact Mass833.86
IUPAC Name2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(CC)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H111NO3/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)56-51(57)55(10,14-3)49-52(4,5)45-46-54(8,9)59-48-47-53(6,7)58-11/h50H,12-49H2,1-11H3,(H,56,57)
InChIKeyRIGFBTORFIDXHC-UHFFFAOYSA-N
XLogP18.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.50
LogP ≤ 518.22
H-Bond Donors ≤ 51
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 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide?
The IUPAC name of 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide (CID 123454500) is 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide.
What is the SMILES notation for 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide?
The canonical SMILES for 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(CC)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide?
The InChIKey is RIGFBTORFIDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO3/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)56-51(57)55(10,14-3)49-52(4,5)45-46-54(8,9)59-48-47-53(6,7)58-11/h50H,12-49H2,1-11H3,(H,56,57).
What are the key properties of 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide?
2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide has a molecular weight of 834.50 g/mol, XLogP of 18.22, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide is sourced from PubChem (CID 123454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).