octyl 5-[benzyl(methyl)amino]-5-oxopentanoate

C21H33NO3 — CID 91710859

IUPACoctyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-11-17-25-21(24)16-12-15-20(23)22(2)18-19-13-9-8-10-14-19/h8-10,13-14H,3-7,11-12,15-18H2,1-2H3
InChIKeyWSYUGFXQPRUZGJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.72
Rot. Bonds13

About octyl 5-[benzyl(methyl)amino]-5-oxopentanoate

octyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710859) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is octyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameoctyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710859
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameoctyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-11-17-25-21(24)16-12-15-20(23)22(2)18-19-13-9-8-10-14-19/h8-10,13-14H,3-7,11-12,15-18H2,1-2H3
InChIKeyWSYUGFXQPRUZGJ-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.72
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 octyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of octyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710859) is octyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for octyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for octyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of octyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is WSYUGFXQPRUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-4-5-6-7-11-17-25-21(24)16-12-15-20(23)22(2)18-19-13-9-8-10-14-19/h8-10,13-14H,3-7,11-12,15-18H2,1-2H3.
What are the key properties of octyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
octyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 347.50 g/mol, XLogP of 4.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).