4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate

C13H25NO3 — CID 21049890

IUPAC4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate
SMILESC=COCNCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H25NO3/c1-5-13(3,4)12(15)17-10-8-7-9-14-11-16-6-2/h6,14H,2,5,7-11H2,1,3-4H3
InChIKeyAMCVHMJHHDUGSR-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.45
Rot. Bonds10

About 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate

4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate (PubChem CID 21049890) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate
PubChem CID21049890
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate
SMILESC=COCNCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H25NO3/c1-5-13(3,4)12(15)17-10-8-7-9-14-11-16-6-2/h6,14H,2,5,7-11H2,1,3-4H3
InChIKeyAMCVHMJHHDUGSR-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate (CID 21049890) is 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate is C=COCNCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate?
The InChIKey is AMCVHMJHHDUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-13(3,4)12(15)17-10-8-7-9-14-11-16-6-2/h6,14H,2,5,7-11H2,1,3-4H3.
What are the key properties of 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate?
4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethenoxymethylamino)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 21049890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).