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

C23H37NO3 — CID 91710861

IUPACdecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-13-19-27-23(26)18-14-17-22(25)24(2)20-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3
InChIKeyCSIVJHBBKKIWEQ-UHFFFAOYSA-N
MW375.55 g/mol
LogP5.50
Rot. Bonds15

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

decyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710861) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is decyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namedecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710861
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Namedecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-13-19-27-23(26)18-14-17-22(25)24(2)20-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3
InChIKeyCSIVJHBBKKIWEQ-UHFFFAOYSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.50
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 decyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of decyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710861) is decyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for decyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for decyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of decyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is CSIVJHBBKKIWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-13-19-27-23(26)18-14-17-22(25)24(2)20-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3.
What are the key properties of decyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
decyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 375.55 g/mol, XLogP of 5.50, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).