dodecyl 3-aminopropanoate

C15H31NO2 — CID 21477549

IUPACdodecyl 3-aminopropanoate
SMILESCCCCCCCCCCCCOC(=O)CCN
InChIInChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17)12-13-16/h2-14,16H2,1H3
InChIKeyCAJZQACCKJCXLR-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.80
Rot. Bonds13

About dodecyl 3-aminopropanoate

dodecyl 3-aminopropanoate (PubChem CID 21477549) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is dodecyl 3-aminopropanoate.

Molecular Properties

Compound Namedodecyl 3-aminopropanoate
PubChem CID21477549
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Namedodecyl 3-aminopropanoate
SMILESCCCCCCCCCCCCOC(=O)CCN
InChIInChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17)12-13-16/h2-14,16H2,1H3
InChIKeyCAJZQACCKJCXLR-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 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 ≤ 53.80
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 dodecyl 3-aminopropanoate?
The IUPAC name of dodecyl 3-aminopropanoate (CID 21477549) is dodecyl 3-aminopropanoate.
What is the SMILES notation for dodecyl 3-aminopropanoate?
The canonical SMILES for dodecyl 3-aminopropanoate is CCCCCCCCCCCCOC(=O)CCN.
What is the InChIKey of dodecyl 3-aminopropanoate?
The InChIKey is CAJZQACCKJCXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17)12-13-16/h2-14,16H2,1H3.
What are the key properties of dodecyl 3-aminopropanoate?
dodecyl 3-aminopropanoate has a molecular weight of 257.42 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-aminopropanoate is sourced from PubChem (CID 21477549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).