decyl 3-aminopropanoate

C13H27NO2 — CID 12771378

IUPACdecyl 3-aminopropanoate
SMILESCCCCCCCCCCOC(=O)CCN
InChIInChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-12,14H2,1H3
InChIKeyXXVIUOKZSWGIOP-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.02
Rot. Bonds11

About decyl 3-aminopropanoate

decyl 3-aminopropanoate (PubChem CID 12771378) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is decyl 3-aminopropanoate.

Molecular Properties

Compound Namedecyl 3-aminopropanoate
PubChem CID12771378
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namedecyl 3-aminopropanoate
SMILESCCCCCCCCCCOC(=O)CCN
InChIInChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-12,14H2,1H3
InChIKeyXXVIUOKZSWGIOP-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.02
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 decyl 3-aminopropanoate?
The IUPAC name of decyl 3-aminopropanoate (CID 12771378) is decyl 3-aminopropanoate.
What is the SMILES notation for decyl 3-aminopropanoate?
The canonical SMILES for decyl 3-aminopropanoate is CCCCCCCCCCOC(=O)CCN.
What is the InChIKey of decyl 3-aminopropanoate?
The InChIKey is XXVIUOKZSWGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-12,14H2,1H3.
What are the key properties of decyl 3-aminopropanoate?
decyl 3-aminopropanoate has a molecular weight of 229.36 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-aminopropanoate is sourced from PubChem (CID 12771378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).