5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide

C55H111NO4 — CID 130316255

IUPAC5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
SMILESCCCCCCCCCCCCCCCCCCCC(CNC(=O)C(C)(C)C(C)(C)CC(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-51(60-46-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-2)49-56-52(57)55(8,9)53(4,5)48-50(3)59-47-45-54(6,7)58-10/h50-51H,11-49H2,1-10H3,(H,56,57)
InChIKeyARUTXIGWKMHWLB-UHFFFAOYSA-N
MW850.50 g/mol
LogP17.45
Rot. Bonds47

About 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide

5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide (PubChem CID 130316255) has the molecular formula C55H111NO4 and a molecular weight of 850.50 g/mol. Its IUPAC name is 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide.

Molecular Properties

Compound Name5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
PubChem CID130316255
Molecular FormulaC55H111NO4
Molecular Weight850.50 g/mol
Exact Mass849.85
IUPAC Name5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
SMILESCCCCCCCCCCCCCCCCCCCC(CNC(=O)C(C)(C)C(C)(C)CC(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-51(60-46-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-2)49-56-52(57)55(8,9)53(4,5)48-50(3)59-47-45-54(6,7)58-10/h50-51H,11-49H2,1-10H3,(H,56,57)
InChIKeyARUTXIGWKMHWLB-UHFFFAOYSA-N
XLogP17.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.50
LogP ≤ 517.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
CID 143880295
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
CID 123787342
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
N-[2-(3-methoxy-3-methylbutoxy)propyl]butan-1-amine
CID 106668220
4-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666691
ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
CID 143768089
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64706677
2-decoxyundecane
CID 151498473

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide?
The IUPAC name of 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide (CID 130316255) is 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide.
What is the SMILES notation for 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide?
The canonical SMILES for 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide is CCCCCCCCCCCCCCCCCCCC(CNC(=O)C(C)(C)C(C)(C)CC(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide?
The InChIKey is ARUTXIGWKMHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO4/c1-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-51(60-46-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-2)49-56-52(57)55(8,9)53(4,5)48-50(3)59-47-45-54(6,7)58-10/h50-51H,11-49H2,1-10H3,(H,56,57).
What are the key properties of 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide?
5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide has a molecular weight of 850.50 g/mol, XLogP of 17.45, 47 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide is sourced from PubChem (CID 130316255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).