dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate

C31H61NO5 — CID 170431409

IUPACdioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNCCCCCO)C(=O)OCCCCCCCC
InChIInChI=1S/C31H61NO5/c1-4-6-8-10-14-21-27-36-29(34)31(3,30(35)37-28-22-15-11-9-7-5-2)23-17-12-13-18-24-32-25-19-16-20-26-33/h32-33H,4-28H2,1-3H3
InChIKeyJJMJPWUHZUDGPO-UHFFFAOYSA-N
MW527.83 g/mol
LogP7.50
Rot. Bonds28

About dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate

dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate (PubChem CID 170431409) has the molecular formula C31H61NO5 and a molecular weight of 527.83 g/mol. Its IUPAC name is dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate
PubChem CID170431409
Molecular FormulaC31H61NO5
Molecular Weight527.83 g/mol
Exact Mass527.45
IUPAC Namedioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNCCCCCO)C(=O)OCCCCCCCC
InChIInChI=1S/C31H61NO5/c1-4-6-8-10-14-21-27-36-29(34)31(3,30(35)37-28-22-15-11-9-7-5-2)23-17-12-13-18-24-32-25-19-16-20-26-33/h32-33H,4-28H2,1-3H3
InChIKeyJJMJPWUHZUDGPO-UHFFFAOYSA-N
XLogP7.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate?
The IUPAC name of dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate (CID 170431409) is dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate.
What is the SMILES notation for dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate?
The canonical SMILES for dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate is CCCCCCCCOC(=O)C(C)(CCCCCCNCCCCCO)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate?
The InChIKey is JJMJPWUHZUDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO5/c1-4-6-8-10-14-21-27-36-29(34)31(3,30(35)37-28-22-15-11-9-7-5-2)23-17-12-13-18-24-32-25-19-16-20-26-33/h32-33H,4-28H2,1-3H3.
What are the key properties of dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate?
dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate has a molecular weight of 527.83 g/mol, XLogP of 7.50, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[6-(5-hydroxypentylamino)hexyl]-2-methylpropanedioate is sourced from PubChem (CID 170431409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).