ethyl 12-aminododecanoate

C14H29NO2 — CID 18364327

IUPACethyl 12-aminododecanoate
SMILESCCOC(=O)CCCCCCCCCCCN
InChIInChI=1S/C14H29NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h2-13,15H2,1H3
InChIKeyPATUZIMYRRFICT-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds12

About ethyl 12-aminododecanoate

ethyl 12-aminododecanoate (PubChem CID 18364327) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is ethyl 12-aminododecanoate.

Molecular Properties

Compound Nameethyl 12-aminododecanoate
PubChem CID18364327
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameethyl 12-aminododecanoate
SMILESCCOC(=O)CCCCCCCCCCCN
InChIInChI=1S/C14H29NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h2-13,15H2,1H3
InChIKeyPATUZIMYRRFICT-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.41
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 ethyl 12-aminododecanoate?
The IUPAC name of ethyl 12-aminododecanoate (CID 18364327) is ethyl 12-aminododecanoate.
What is the SMILES notation for ethyl 12-aminododecanoate?
The canonical SMILES for ethyl 12-aminododecanoate is CCOC(=O)CCCCCCCCCCCN.
What is the InChIKey of ethyl 12-aminododecanoate?
The InChIKey is PATUZIMYRRFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h2-13,15H2,1H3.
What are the key properties of ethyl 12-aminododecanoate?
ethyl 12-aminododecanoate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-aminododecanoate is sourced from PubChem (CID 18364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).