ethyl 2-methyl-2-(prop-2-enylamino)octanoate

C14H27NO2 — CID 55063200

IUPACethyl 2-methyl-2-(prop-2-enylamino)octanoate
SMILESC=CCNC(C)(CCCCCC)C(=O)OCC
InChIInChI=1S/C14H27NO2/c1-5-8-9-10-11-14(4,15-12-6-2)13(16)17-7-3/h6,15H,2,5,7-12H2,1,3-4H3
InChIKeyGWHVXBHHEYXDCE-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.05
Rot. Bonds10

About ethyl 2-methyl-2-(prop-2-enylamino)octanoate

ethyl 2-methyl-2-(prop-2-enylamino)octanoate (PubChem CID 55063200) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-(prop-2-enylamino)octanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(prop-2-enylamino)octanoate
PubChem CID55063200
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl 2-methyl-2-(prop-2-enylamino)octanoate
SMILESC=CCNC(C)(CCCCCC)C(=O)OCC
InChIInChI=1S/C14H27NO2/c1-5-8-9-10-11-14(4,15-12-6-2)13(16)17-7-3/h6,15H,2,5,7-12H2,1,3-4H3
InChIKeyGWHVXBHHEYXDCE-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-2-(prop-2-enylamino)hexanoate
CID 63953253
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl 2-methyl-2-[[2-(oxan-4-ylamino)-2-oxoethyl]amino]octanoate
CID 56805059
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
ethyl 2-anilino-2-methylheptanoate
CID 80558019
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(prop-2-enylamino)octanoate?
The IUPAC name of ethyl 2-methyl-2-(prop-2-enylamino)octanoate (CID 55063200) is ethyl 2-methyl-2-(prop-2-enylamino)octanoate.
What is the SMILES notation for ethyl 2-methyl-2-(prop-2-enylamino)octanoate?
The canonical SMILES for ethyl 2-methyl-2-(prop-2-enylamino)octanoate is C=CCNC(C)(CCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(prop-2-enylamino)octanoate?
The InChIKey is GWHVXBHHEYXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-8-9-10-11-14(4,15-12-6-2)13(16)17-7-3/h6,15H,2,5,7-12H2,1,3-4H3.
What are the key properties of ethyl 2-methyl-2-(prop-2-enylamino)octanoate?
ethyl 2-methyl-2-(prop-2-enylamino)octanoate has a molecular weight of 241.37 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(prop-2-enylamino)octanoate is sourced from PubChem (CID 55063200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).