ethyl 4-(2-methylidenebutylamino)butanoate

C11H21NO2 — CID 66043789

IUPACethyl 4-(2-methylidenebutylamino)butanoate
SMILESC=C(CC)CNCCCC(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-10(3)9-12-8-6-7-11(13)14-5-2/h12H,3-9H2,1-2H3
InChIKeyXSTVOAFYALVFOM-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.89
Rot. Bonds8

About ethyl 4-(2-methylidenebutylamino)butanoate

ethyl 4-(2-methylidenebutylamino)butanoate (PubChem CID 66043789) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 4-(2-methylidenebutylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylidenebutylamino)butanoate
PubChem CID66043789
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 4-(2-methylidenebutylamino)butanoate
SMILESC=C(CC)CNCCCC(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-10(3)9-12-8-6-7-11(13)14-5-2/h12H,3-9H2,1-2H3
InChIKeyXSTVOAFYALVFOM-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylidenebutylamino)butanoate?
The IUPAC name of ethyl 4-(2-methylidenebutylamino)butanoate (CID 66043789) is ethyl 4-(2-methylidenebutylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-methylidenebutylamino)butanoate?
The canonical SMILES for ethyl 4-(2-methylidenebutylamino)butanoate is C=C(CC)CNCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(2-methylidenebutylamino)butanoate?
The InChIKey is XSTVOAFYALVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-10(3)9-12-8-6-7-11(13)14-5-2/h12H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(2-methylidenebutylamino)butanoate?
ethyl 4-(2-methylidenebutylamino)butanoate has a molecular weight of 199.29 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylidenebutylamino)butanoate is sourced from PubChem (CID 66043789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).