7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide

C53H107NO3 — CID 123161665

IUPAC7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C53H107NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)49(55)51(5,6)47-50(3,4)43-44-53(9,10)57-46-45-52(7,8)56-12/h48H,13-47H2,1-12H3
InChIKeyYJXPLXSIZPXVMM-UHFFFAOYSA-N
MW806.44 g/mol
LogP17.39
Rot. Bonds42

About 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide

7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide (PubChem CID 123161665) has the molecular formula C53H107NO3 and a molecular weight of 806.44 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide
PubChem CID123161665
Molecular FormulaC53H107NO3
Molecular Weight806.44 g/mol
Exact Mass805.83
IUPAC Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C53H107NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)49(55)51(5,6)47-50(3,4)43-44-53(9,10)57-46-45-52(7,8)56-12/h48H,13-47H2,1-12H3
InChIKeyYJXPLXSIZPXVMM-UHFFFAOYSA-N
XLogP17.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.44
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide with MolForge

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Related Compounds

(3R,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadecane-2,9-dione
CID 118722917
(3S,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadecane-2,9-dione
CID 118722918
N-methyl-6-(7-methyl-6-oxooctoxy)-N-propan-2-ylhexanamide
CID 58223984
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide
CID 123164696
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
N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide
CID 123325664
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide
CID 123359942
2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide
CID 123454500
N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide
CID 123479311
N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide
CID 123573176
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide
CID 123585775

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide (CID 123161665) is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)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-tritriacontan-17-yloctanamide?
The InChIKey is YJXPLXSIZPXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H107NO3/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)49(55)51(5,6)47-50(3,4)43-44-53(9,10)57-46-45-52(7,8)56-12/h48H,13-47H2,1-12H3.
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide?
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide has a molecular weight of 806.44 g/mol, XLogP of 17.39, 42 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-tritriacontan-17-yloctanamide is sourced from PubChem (CID 123161665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).