methyl 2-aminododecanoate

C13H27NO2 — CID 11579518

IUPACmethyl 2-aminododecanoate
SMILESCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12H,3-11,14H2,1-2H3
InChIKeyRVTLMGSZWNZFCA-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.02
Rot. Bonds10

About methyl 2-aminododecanoate

methyl 2-aminododecanoate (PubChem CID 11579518) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-aminododecanoate.

Molecular Properties

Compound Namemethyl 2-aminododecanoate
PubChem CID11579518
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-aminododecanoate
SMILESCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12H,3-11,14H2,1-2H3
InChIKeyRVTLMGSZWNZFCA-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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 methyl 2-aminododecanoate?
The IUPAC name of methyl 2-aminododecanoate (CID 11579518) is methyl 2-aminododecanoate.
What is the SMILES notation for methyl 2-aminododecanoate?
The canonical SMILES for methyl 2-aminododecanoate is CCCCCCCCCCC(N)C(=O)OC.
What is the InChIKey of methyl 2-aminododecanoate?
The InChIKey is RVTLMGSZWNZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12H,3-11,14H2,1-2H3.
What are the key properties of methyl 2-aminododecanoate?
methyl 2-aminododecanoate has a molecular weight of 229.36 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminododecanoate is sourced from PubChem (CID 11579518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).