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

C52H105NO3 — CID 123224982

IUPAC7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C52H105NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)53-48(54)50(5,6)46-49(3,4)42-43-52(9,10)56-45-44-51(7,8)55-11/h47H,12-46H2,1-11H3,(H,53,54)
InChIKeyUVLNDTQLUZBLLF-UHFFFAOYSA-N
MW792.42 g/mol
LogP17.05
Rot. Bonds42

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

7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide (PubChem CID 123224982) has the molecular formula C52H105NO3 and a molecular weight of 792.42 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide
PubChem CID123224982
Molecular FormulaC52H105NO3
Molecular Weight792.42 g/mol
Exact Mass791.81
IUPAC Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C52H105NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)53-48(54)50(5,6)46-49(3,4)42-43-52(9,10)56-45-44-51(7,8)55-11/h47H,12-46H2,1-11H3,(H,53,54)
InChIKeyUVLNDTQLUZBLLF-UHFFFAOYSA-N
XLogP17.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 517.05
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 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide (CID 123224982) is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)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-tritriacontan-17-yloctanamide?
The InChIKey is UVLNDTQLUZBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)53-48(54)50(5,6)46-49(3,4)42-43-52(9,10)56-45-44-51(7,8)55-11/h47H,12-46H2,1-11H3,(H,53,54).
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide?
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide has a molecular weight of 792.42 g/mol, XLogP of 17.05, 42 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-tritriacontan-17-yloctanamide is sourced from PubChem (CID 123224982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).