7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide

C48H97NO3 — CID 123197824

IUPAC7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C48H97NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-43(37-35-33-31-29-27-25-23-21-19-17-15-13-2)49-44(50)46(5,6)42-45(3,4)38-39-48(9,10)52-41-40-47(7,8)51-11/h43H,12-42H2,1-11H3,(H,49,50)
InChIKeyIFODFHMJUBFWFV-UHFFFAOYSA-N
MW736.31 g/mol
LogP15.49
Rot. Bonds38

About 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide

7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide (PubChem CID 123197824) has the molecular formula C48H97NO3 and a molecular weight of 736.31 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide
PubChem CID123197824
Molecular FormulaC48H97NO3
Molecular Weight736.31 g/mol
Exact Mass735.75
IUPAC Name7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C48H97NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-43(37-35-33-31-29-27-25-23-21-19-17-15-13-2)49-44(50)46(5,6)42-45(3,4)38-39-48(9,10)52-41-40-47(7,8)51-11/h43H,12-42H2,1-11H3,(H,49,50)
InChIKeyIFODFHMJUBFWFV-UHFFFAOYSA-N
XLogP15.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.31
LogP ≤ 515.49
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-nonacosan-15-yloctanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide (CID 123197824) is 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)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-nonacosan-15-yloctanamide?
The InChIKey is IFODFHMJUBFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-43(37-35-33-31-29-27-25-23-21-19-17-15-13-2)49-44(50)46(5,6)42-45(3,4)38-39-48(9,10)52-41-40-47(7,8)51-11/h43H,12-42H2,1-11H3,(H,49,50).
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide?
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide has a molecular weight of 736.31 g/mol, XLogP of 15.49, 38 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-nonacosan-15-yloctanamide is sourced from PubChem (CID 123197824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).