ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate

C13H25NO2 — CID 63953253

IUPACethyl 2-ethyl-2-(prop-2-enylamino)hexanoate
SMILESC=CCNC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-5-9-10-13(7-3,14-11-6-2)12(15)16-8-4/h6,14H,2,5,7-11H2,1,3-4H3
InChIKeyMEBHRADYHJXMCI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds9

About ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate

ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate (PubChem CID 63953253) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(prop-2-enylamino)hexanoate
PubChem CID63953253
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 2-ethyl-2-(prop-2-enylamino)hexanoate
SMILESC=CCNC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-5-9-10-13(7-3,14-11-6-2)12(15)16-8-4/h6,14H,2,5,7-11H2,1,3-4H3
InChIKeyMEBHRADYHJXMCI-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-(prop-2-enylamino)octanoate
CID 55063200
ethyl 2-ethenyl-2-ethylhexanoate
CID 12647087
ethyl 2-ethyl-2-(2-methylanilino)hexanoate
CID 63953248
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2,2-dichlorohexanoate
CID 24975968
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2-ethyl-2-(2-methoxyethylamino)butanoate
CID 62541696
ethyl 2-(4-ethylphenyl)-2-(prop-2-enylamino)propanoate
CID 55063576
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate?
The IUPAC name of ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate (CID 63953253) is ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate?
The canonical SMILES for ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate is C=CCNC(CC)(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate?
The InChIKey is MEBHRADYHJXMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-9-10-13(7-3,14-11-6-2)12(15)16-8-4/h6,14H,2,5,7-11H2,1,3-4H3.
What are the key properties of ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate?
ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate has a molecular weight of 227.35 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate is sourced from PubChem (CID 63953253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).