ethyl 4-(3-methylbut-2-enylamino)butanoate

C11H21NO2 — CID 60687727

IUPACethyl 4-(3-methylbut-2-enylamino)butanoate
SMILESCCOC(=O)CCCNCC=C(C)C
InChIInChI=1S/C11H21NO2/c1-4-14-11(13)6-5-8-12-9-7-10(2)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeyQBLCGIRFTSANBH-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.89
Rot. Bonds7

About ethyl 4-(3-methylbut-2-enylamino)butanoate

ethyl 4-(3-methylbut-2-enylamino)butanoate (PubChem CID 60687727) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-2-enylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-2-enylamino)butanoate
PubChem CID60687727
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 4-(3-methylbut-2-enylamino)butanoate
SMILESCCOC(=O)CCCNCC=C(C)C
InChIInChI=1S/C11H21NO2/c1-4-14-11(13)6-5-8-12-9-7-10(2)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeyQBLCGIRFTSANBH-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-2-enylamino)butanoate?
The IUPAC name of ethyl 4-(3-methylbut-2-enylamino)butanoate (CID 60687727) is ethyl 4-(3-methylbut-2-enylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-methylbut-2-enylamino)butanoate?
The canonical SMILES for ethyl 4-(3-methylbut-2-enylamino)butanoate is CCOC(=O)CCCNCC=C(C)C.
What is the InChIKey of ethyl 4-(3-methylbut-2-enylamino)butanoate?
The InChIKey is QBLCGIRFTSANBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-14-11(13)6-5-8-12-9-7-10(2)3/h7,12H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3-methylbut-2-enylamino)butanoate?
ethyl 4-(3-methylbut-2-enylamino)butanoate has a molecular weight of 199.29 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-2-enylamino)butanoate is sourced from PubChem (CID 60687727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).