N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid

C8H17NO2 — CID 173038911

IUPACN,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CN(C)C
InChIInChI=1S/C5H8O2.C3H9N/c1-3-4(2)5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);1-3H3/b4-3+;
InChIKeyFPKAKWLWDHZOMC-BJILWQEISA-N
MW159.23 g/mol
LogP1.22
Rot. Bonds1

About N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid

N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid (PubChem CID 173038911) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid.

Molecular Properties

Compound NameN,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
PubChem CID173038911
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC NameN,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
SMILESC/C=C(\C)C(=O)O.CN(C)C
InChIInChI=1S/C5H8O2.C3H9N/c1-3-4(2)5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);1-3H3/b4-3+;
InChIKeyFPKAKWLWDHZOMC-BJILWQEISA-N
XLogP1.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
dimethylazanide;methane;(Z)-2-methylbut-2-enoic acid;yttrium
CID 158291307
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
2-methylbut-2-enoic acid;pentane-1,5-diol
CID 174259555
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid?
The IUPAC name of N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid (CID 173038911) is N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid.
What is the SMILES notation for N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid?
The canonical SMILES for N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid is C/C=C(\C)C(=O)O.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid?
The InChIKey is FPKAKWLWDHZOMC-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.C3H9N/c1-3-4(2)5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);1-3H3/b4-3+;.
What are the key properties of N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid?
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid is sourced from PubChem (CID 173038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).