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

C54H109NO3 — CID 123164696

IUPAC7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C54H109NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)55-50(56)52(5,6)48-51(3,4)44-45-54(9,10)58-47-46-53(7,8)57-11/h49H,12-48H2,1-11H3,(H,55,56)
InChIKeyPSEHGSKCPYXBNL-UHFFFAOYSA-N
MW820.47 g/mol
LogP17.83
Rot. Bonds44

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

7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide (PubChem CID 123164696) has the molecular formula C54H109NO3 and a molecular weight of 820.47 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide
PubChem CID123164696
Molecular FormulaC54H109NO3
Molecular Weight820.47 g/mol
Exact Mass819.84
IUPAC Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C54H109NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)55-50(56)52(5,6)48-51(3,4)44-45-54(9,10)58-47-46-53(7,8)57-11/h49H,12-48H2,1-11H3,(H,55,56)
InChIKeyPSEHGSKCPYXBNL-UHFFFAOYSA-N
XLogP17.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.47
LogP ≤ 517.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide with MolForge

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Related Compounds

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CID 18444114
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CID 57638928
3-(Octadecanoylamino)propyl 2,2-dimethylhexadecanoate
CID 87169707
1-(Octadecanoylamino)propyl 2,2-dimethylhexadecanoate
CID 87218599
Azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
CID 87753743
chromium(2+);N-(3-decoxypentan-2-yl)-2,2-dimethyldodecanamide;propane
CID 88212407
4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptanamide
CID 89001620
2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide
CID 90973464
11,15,15-Trimethyl-1-oxa-8-azacyclopentadecan-9-one
CID 118518696
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide
CID 123161665
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide
CID 123197824
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide
CID 123224982

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide (CID 123164696) is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide?
The InChIKey is PSEHGSKCPYXBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H109NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)55-50(56)52(5,6)48-51(3,4)44-45-54(9,10)58-47-46-53(7,8)57-11/h49H,12-48H2,1-11H3,(H,55,56).
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide?
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide has a molecular weight of 820.47 g/mol, XLogP of 17.83, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide is sourced from PubChem (CID 123164696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).