methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate

C12H23NO2 — CID 77075967

IUPACmethyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CCC(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)6-8-13(4)9-7-11(3)12(14)15-5/h7,10H,6,8-9H2,1-5H3
InChIKeyIFXULGGANWMAGV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate

methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate (PubChem CID 77075967) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate
PubChem CID77075967
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CCC(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)6-8-13(4)9-7-11(3)12(14)15-5/h7,10H,6,8-9H2,1-5H3
InChIKeyIFXULGGANWMAGV-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate (CID 77075967) is methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate is COC(=O)C(C)=CCN(C)CCC(C)C.
What is the InChIKey of methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate?
The InChIKey is IFXULGGANWMAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)6-8-13(4)9-7-11(3)12(14)15-5/h7,10H,6,8-9H2,1-5H3.
What are the key properties of methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate?
methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate is sourced from PubChem (CID 77075967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).