2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate

C11H21NO5 — CID 20751105

IUPAC2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate
SMILESC=COCNCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C11H21NO5/c1-3-11(7-13,8-14)10(15)17-6-5-12-9-16-4-2/h4,12-14H,2-3,5-9H2,1H3
InChIKeyMCIRJTYFWJYXEM-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.38
Rot. Bonds10

About 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate

2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate (PubChem CID 20751105) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate
PubChem CID20751105
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate
SMILESC=COCNCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C11H21NO5/c1-3-11(7-13,8-14)10(15)17-6-5-12-9-16-4-2/h4,12-14H,2-3,5-9H2,1H3
InChIKeyMCIRJTYFWJYXEM-UHFFFAOYSA-N
XLogP-0.38
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
CID 123772719
1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
CID 159535711
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
N-(ethenoxymethyl)-1-(2-ethoxyethoxy)methanamine
CID 58402336
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 104563189
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
CID 166709256
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
CID 90164663

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate (CID 20751105) is 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate is C=COCNCCOC(=O)C(CC)(CO)CO.
What is the InChIKey of 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is MCIRJTYFWJYXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-3-11(7-13,8-14)10(15)17-6-5-12-9-16-4-2/h4,12-14H,2-3,5-9H2,1H3.
What are the key properties of 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate?
2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 247.29 g/mol, XLogP of -0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 20751105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).