methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide

C13H23NO3 — CID 91392043

IUPACmethyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
SMILESCC=C(C)C(=O)N(C)C.CC=C(C)C(=O)OC
InChIInChI=1S/C7H13NO.C6H10O2/c1-5-6(2)7(9)8(3)4;1-4-5(2)6(7)8-3/h5H,1-4H3;4H,1-3H3
InChIKeyRHOSGOLBFFUKDG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide

methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide (PubChem CID 91392043) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide.

Molecular Properties

Compound Namemethyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
PubChem CID91392043
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
SMILESCC=C(C)C(=O)N(C)C.CC=C(C)C(=O)OC
InChIInChI=1S/C7H13NO.C6H10O2/c1-5-6(2)7(9)8(3)4;1-4-5(2)6(7)8-3/h5H,1-4H3;4H,1-3H3
InChIKeyRHOSGOLBFFUKDG-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.17
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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Related Compounds

methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
methyl 2-methylprop-2-enoate;prop-1-ene;N,N,2-trimethylprop-2-enamide
CID 158640879
[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate
CID 145492278
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
chloromethane;dimethylamino (E)-2-methylbut-2-enoate
CID 88606182
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
dimethyl 2-methylbut-2-enedioate
CID 12045
ethane;methyl 2-oxopropanoate
CID 142946473

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide?
The IUPAC name of methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide (CID 91392043) is methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide.
What is the SMILES notation for methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide?
The canonical SMILES for methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide is CC=C(C)C(=O)N(C)C.CC=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide?
The InChIKey is RHOSGOLBFFUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H10O2/c1-5-6(2)7(9)8(3)4;1-4-5(2)6(7)8-3/h5H,1-4H3;4H,1-3H3.
What are the key properties of methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide?
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide has a molecular weight of 241.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide is sourced from PubChem (CID 91392043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).