2-ethylhexyl (2S)-2-aminohexanoate

C14H29NO2 — CID 107145199

IUPAC2-ethylhexyl (2S)-2-aminohexanoate
SMILESCCCCC(CC)COC(=O)[C@@H](N)CCCC
InChIInChI=1S/C14H29NO2/c1-4-7-9-12(6-3)11-17-14(16)13(15)10-8-5-2/h12-13H,4-11,15H2,1-3H3/t12?,13-/m0/s1
InChIKeyDVEUKYPCJPXATI-ABLWVSNPSA-N
MW243.39 g/mol
LogP3.26
Rot. Bonds10

About 2-ethylhexyl (2S)-2-aminohexanoate

2-ethylhexyl (2S)-2-aminohexanoate (PubChem CID 107145199) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-ethylhexyl (2S)-2-aminohexanoate.

Molecular Properties

Compound Name2-ethylhexyl (2S)-2-aminohexanoate
PubChem CID107145199
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-ethylhexyl (2S)-2-aminohexanoate
SMILESCCCCC(CC)COC(=O)[C@@H](N)CCCC
InChIInChI=1S/C14H29NO2/c1-4-7-9-12(6-3)11-17-14(16)13(15)10-8-5-2/h12-13H,4-11,15H2,1-3H3/t12?,13-/m0/s1
InChIKeyDVEUKYPCJPXATI-ABLWVSNPSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl 2-amino-5-methoxypentanoate
CID 81086073
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2S)-2-aminohexanoate?
The IUPAC name of 2-ethylhexyl (2S)-2-aminohexanoate (CID 107145199) is 2-ethylhexyl (2S)-2-aminohexanoate.
What is the SMILES notation for 2-ethylhexyl (2S)-2-aminohexanoate?
The canonical SMILES for 2-ethylhexyl (2S)-2-aminohexanoate is CCCCC(CC)COC(=O)[C@@H](N)CCCC.
What is the InChIKey of 2-ethylhexyl (2S)-2-aminohexanoate?
The InChIKey is DVEUKYPCJPXATI-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-7-9-12(6-3)11-17-14(16)13(15)10-8-5-2/h12-13H,4-11,15H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of 2-ethylhexyl (2S)-2-aminohexanoate?
2-ethylhexyl (2S)-2-aminohexanoate has a molecular weight of 243.39 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2S)-2-aminohexanoate is sourced from PubChem (CID 107145199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).