ethyl 4-(3-methylbut-3-enylamino)butanoate

C11H21NO2 — CID 114472336

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

About ethyl 4-(3-methylbut-3-enylamino)butanoate

ethyl 4-(3-methylbut-3-enylamino)butanoate (PubChem CID 114472336) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-3-enylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-3-enylamino)butanoate
PubChem CID114472336
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 4-(3-methylbut-3-enylamino)butanoate
SMILESC=C(C)CCNCCCC(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-14-11(13)6-5-8-12-9-7-10(2)3/h12H,2,4-9H2,1,3H3
InChIKeyLLKUALRPZNLKMW-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-(3-methylbut-3-enylamino)butanoate?
The IUPAC name of ethyl 4-(3-methylbut-3-enylamino)butanoate (CID 114472336) is ethyl 4-(3-methylbut-3-enylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-methylbut-3-enylamino)butanoate?
The canonical SMILES for ethyl 4-(3-methylbut-3-enylamino)butanoate is C=C(C)CCNCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(3-methylbut-3-enylamino)butanoate?
The InChIKey is LLKUALRPZNLKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-14-11(13)6-5-8-12-9-7-10(2)3/h12H,2,4-9H2,1,3H3.
What are the key properties of ethyl 4-(3-methylbut-3-enylamino)butanoate?
ethyl 4-(3-methylbut-3-enylamino)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-(3-methylbut-3-enylamino)butanoate is sourced from PubChem (CID 114472336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).