2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid

C18H31NO6 — CID 87249906

IUPAC2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid
SMILESC=C(C)C(=O)OCCNC(C)(C)C.C=COC(=O)CCCCC(=O)O
InChIInChI=1S/C10H19NO2.C8H12O4/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-2-12-8(11)6-4-3-5-7(9)10/h11H,1,6-7H2,2-5H3;2H,1,3-6H2,(H,9,10)
InChIKeyCLJAAFJOYOKCCB-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.81
Rot. Bonds10

About 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid

2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid (PubChem CID 87249906) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid
PubChem CID87249906
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid
SMILESC=C(C)C(=O)OCCNC(C)(C)C.C=COC(=O)CCCCC(=O)O
InChIInChI=1S/C10H19NO2.C8H12O4/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-2-12-8(11)6-4-3-5-7(9)10/h11H,1,6-7H2,2-5H3;2H,1,3-6H2,(H,9,10)
InChIKeyCLJAAFJOYOKCCB-UHFFFAOYSA-N
XLogP2.81
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenyl octadecanoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88839245
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
2-(tert-butylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 146520905
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid?
The IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid (CID 87249906) is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid.
What is the SMILES notation for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid?
The canonical SMILES for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid is C=C(C)C(=O)OCCNC(C)(C)C.C=COC(=O)CCCCC(=O)O.
What is the InChIKey of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid?
The InChIKey is CLJAAFJOYOKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C8H12O4/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-2-12-8(11)6-4-3-5-7(9)10/h11H,1,6-7H2,2-5H3;2H,1,3-6H2,(H,9,10).
What are the key properties of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid?
2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid has a molecular weight of 357.45 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;6-ethenoxy-6-oxohexanoic acid is sourced from PubChem (CID 87249906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).