7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide

C50H101NO3 — CID 123585775

IUPAC7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C50H101NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-14-2)51(11)46(52)48(6,7)44-47(4,5)40-41-50(10,15-3)54-43-42-49(8,9)53-12/h45H,13-44H2,1-12H3
InChIKeyLOTAFFLSGSOWHU-UHFFFAOYSA-N
MW764.36 g/mol
LogP16.22
Rot. Bonds39

About 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide

7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide (PubChem CID 123585775) has the molecular formula C50H101NO3 and a molecular weight of 764.36 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide.

Molecular Properties

Compound Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide
PubChem CID123585775
Molecular FormulaC50H101NO3
Molecular Weight764.36 g/mol
Exact Mass763.78
IUPAC Name7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C50H101NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-14-2)51(11)46(52)48(6,7)44-47(4,5)40-41-50(10,15-3)54-43-42-49(8,9)53-12/h45H,13-44H2,1-12H3
InChIKeyLOTAFFLSGSOWHU-UHFFFAOYSA-N
XLogP16.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.36
LogP ≤ 516.22
H-Bond Donors ≤ 50
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)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide?
The IUPAC name of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide (CID 123585775) is 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide.
What is the SMILES notation for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide?
The canonical SMILES for 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide?
The InChIKey is LOTAFFLSGSOWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-14-2)51(11)46(52)48(6,7)44-47(4,5)40-41-50(10,15-3)54-43-42-49(8,9)53-12/h45H,13-44H2,1-12H3.
What are the key properties of 7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide?
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide has a molecular weight of 764.36 g/mol, XLogP of 16.22, 39 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-nonacosan-15-ylnonanamide is sourced from PubChem (CID 123585775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).