2-ethylhexyl 3-amino-2,2-dimethylpropanoate

C13H27NO2 — CID 115428209

IUPAC2-ethylhexyl 3-amino-2,2-dimethylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)(C)CN
InChIInChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-12(15)13(3,4)10-14/h11H,5-10,14H2,1-4H3
InChIKeyQZOCBQMYUQYMIR-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.73
Rot. Bonds8

About 2-ethylhexyl 3-amino-2,2-dimethylpropanoate

2-ethylhexyl 3-amino-2,2-dimethylpropanoate (PubChem CID 115428209) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-ethylhexyl 3-amino-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-amino-2,2-dimethylpropanoate
PubChem CID115428209
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-ethylhexyl 3-amino-2,2-dimethylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)(C)CN
InChIInChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-12(15)13(3,4)10-14/h11H,5-10,14H2,1-4H3
InChIKeyQZOCBQMYUQYMIR-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-amino-2,2-dimethylpropanoate?
The IUPAC name of 2-ethylhexyl 3-amino-2,2-dimethylpropanoate (CID 115428209) is 2-ethylhexyl 3-amino-2,2-dimethylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-amino-2,2-dimethylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-amino-2,2-dimethylpropanoate is CCCCC(CC)COC(=O)C(C)(C)CN.
What is the InChIKey of 2-ethylhexyl 3-amino-2,2-dimethylpropanoate?
The InChIKey is QZOCBQMYUQYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-12(15)13(3,4)10-14/h11H,5-10,14H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-amino-2,2-dimethylpropanoate?
2-ethylhexyl 3-amino-2,2-dimethylpropanoate has a molecular weight of 229.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-amino-2,2-dimethylpropanoate is sourced from PubChem (CID 115428209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).