(dibutylamino) 2-methylbut-2-enoate

C13H25NO2 — CID 174778974

IUPAC(dibutylamino) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ON(CCCC)CCCC
InChIInChI=1S/C13H25NO2/c1-5-8-10-14(11-9-6-2)16-13(15)12(4)7-3/h7H,5-6,8-11H2,1-4H3
InChIKeyBWERWDFWEQENDU-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.31
Rot. Bonds8

About (dibutylamino) 2-methylbut-2-enoate

(dibutylamino) 2-methylbut-2-enoate (PubChem CID 174778974) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (dibutylamino) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(dibutylamino) 2-methylbut-2-enoate
PubChem CID174778974
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(dibutylamino) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ON(CCCC)CCCC
InChIInChI=1S/C13H25NO2/c1-5-8-10-14(11-9-6-2)16-13(15)12(4)7-3/h7H,5-6,8-11H2,1-4H3
InChIKeyBWERWDFWEQENDU-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[methyl(propyl)amino] 2-methylbut-2-enoate
CID 174771012
(dibutylamino) propanoate
CID 154448533
2-(didecylamino)oxy-2-oxoacetic acid
CID 175454958
CID 101037771
CID 101037771
diethylamino 2-acetylbut-2-enoate
CID 174392869
(dipropylamino) 5-(dimethylamino)-2-methylpent-2-enoate
CID 174759101
undecyl (E)-2-methylbut-2-enoate
CID 91701896
(dipropylamino) 2-methylprop-2-enoate
CID 54482611
2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
(Z)-3-methylpent-3-en-2-one;pentane
CID 54554891
chloromethane;dimethylamino (E)-2-methylbut-2-enoate
CID 88606182
hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714

Frequently Asked Questions

What is the IUPAC name of (dibutylamino) 2-methylbut-2-enoate?
The IUPAC name of (dibutylamino) 2-methylbut-2-enoate (CID 174778974) is (dibutylamino) 2-methylbut-2-enoate.
What is the SMILES notation for (dibutylamino) 2-methylbut-2-enoate?
The canonical SMILES for (dibutylamino) 2-methylbut-2-enoate is CC=C(C)C(=O)ON(CCCC)CCCC.
What is the InChIKey of (dibutylamino) 2-methylbut-2-enoate?
The InChIKey is BWERWDFWEQENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-8-10-14(11-9-6-2)16-13(15)12(4)7-3/h7H,5-6,8-11H2,1-4H3.
What are the key properties of (dibutylamino) 2-methylbut-2-enoate?
(dibutylamino) 2-methylbut-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dibutylamino) 2-methylbut-2-enoate is sourced from PubChem (CID 174778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).