methyl 4-(decylamino)butanoate

C15H31NO2 — CID 71755517

IUPACmethyl 4-(decylamino)butanoate
SMILESCCCCCCCCCCNCCCC(=O)OC
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18-2/h16H,3-14H2,1-2H3
InChIKeyCEUCCELHZGZNKR-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.67
Rot. Bonds13

About methyl 4-(decylamino)butanoate

methyl 4-(decylamino)butanoate (PubChem CID 71755517) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is methyl 4-(decylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(decylamino)butanoate
PubChem CID71755517
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Namemethyl 4-(decylamino)butanoate
SMILESCCCCCCCCCCNCCCC(=O)OC
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18-2/h16H,3-14H2,1-2H3
InChIKeyCEUCCELHZGZNKR-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.67
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 methyl 4-(decylamino)butanoate?
The IUPAC name of methyl 4-(decylamino)butanoate (CID 71755517) is methyl 4-(decylamino)butanoate.
What is the SMILES notation for methyl 4-(decylamino)butanoate?
The canonical SMILES for methyl 4-(decylamino)butanoate is CCCCCCCCCCNCCCC(=O)OC.
What is the InChIKey of methyl 4-(decylamino)butanoate?
The InChIKey is CEUCCELHZGZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18-2/h16H,3-14H2,1-2H3.
What are the key properties of methyl 4-(decylamino)butanoate?
methyl 4-(decylamino)butanoate has a molecular weight of 257.42 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(decylamino)butanoate is sourced from PubChem (CID 71755517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).