ethyl 3-methyl-3-(methylamino)octanoate

C12H25NO2 — CID 80558531

IUPACethyl 3-methyl-3-(methylamino)octanoate
SMILESCCCCCC(C)(CC(=O)OCC)NC
InChIInChI=1S/C12H25NO2/c1-5-7-8-9-12(3,13-4)10-11(14)15-6-2/h13H,5-10H2,1-4H3
InChIKeyDKRLJDICCBJFAM-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.50
Rot. Bonds8

About ethyl 3-methyl-3-(methylamino)octanoate

ethyl 3-methyl-3-(methylamino)octanoate (PubChem CID 80558531) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is ethyl 3-methyl-3-(methylamino)octanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(methylamino)octanoate
PubChem CID80558531
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameethyl 3-methyl-3-(methylamino)octanoate
SMILESCCCCCC(C)(CC(=O)OCC)NC
InChIInChI=1S/C12H25NO2/c1-5-7-8-9-12(3,13-4)10-11(14)15-6-2/h13H,5-10H2,1-4H3
InChIKeyDKRLJDICCBJFAM-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.50
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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Related Compounds

3-methyl-3-(methylamino)octanoic acid
CID 80558530
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
ethyl 3-methyl-3-(propylamino)pentanoate
CID 65235785
ethyl (3R)-3-acetyl-3-methylheptanoate
CID 16719375
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
3-methyl-3-(methylamino)nonan-1-ol
CID 65235279
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl 6-(2-methylpentadecan-2-ylamino)hexanoate
CID 20571657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-(methylamino)octanoate?
The IUPAC name of ethyl 3-methyl-3-(methylamino)octanoate (CID 80558531) is ethyl 3-methyl-3-(methylamino)octanoate.
What is the SMILES notation for ethyl 3-methyl-3-(methylamino)octanoate?
The canonical SMILES for ethyl 3-methyl-3-(methylamino)octanoate is CCCCCC(C)(CC(=O)OCC)NC.
What is the InChIKey of ethyl 3-methyl-3-(methylamino)octanoate?
The InChIKey is DKRLJDICCBJFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-5-7-8-9-12(3,13-4)10-11(14)15-6-2/h13H,5-10H2,1-4H3.
What are the key properties of ethyl 3-methyl-3-(methylamino)octanoate?
ethyl 3-methyl-3-(methylamino)octanoate has a molecular weight of 215.34 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(methylamino)octanoate is sourced from PubChem (CID 80558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).