5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid

C12H21NO4 — CID 161495453

IUPAC5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CCCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2.C4H6O2/c1-7(8(10)11)5-4-6-9(2)3;1-3(2)4(5)6/h5H,4,6H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyWGDFMZWLSFZSDH-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.62
Rot. Bonds5

About 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid

5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 161495453) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID161495453
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CCCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2.C4H6O2/c1-7(8(10)11)5-4-6-9(2)3;1-3(2)4(5)6/h5H,4,6H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyWGDFMZWLSFZSDH-UHFFFAOYSA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174390387
6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
CID 158407090
5-[2-(dimethylamino)ethoxy]-2-methylpent-2-enoic acid
CID 173097530
5-(dimethylamino)-2-methylpent-2-enamide;hydrochloride
CID 141073365
chloro 5-(dimethylamino)-2-methylpent-2-enoate
CID 141297065
4-[2-(dimethylamino)ethyl-methylamino]-2-methylbut-2-enoic acid
CID 77074049
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398
prop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174454118
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 175878324
5-(diethylamino)-2-methylpent-2-enoic acid;prop-2-enamide
CID 173365859
7-[ethyl(methyl)amino]-2-methylhept-2-enoic acid
CID 175228281

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid (CID 161495453) is 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(=CCCN(C)C)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is WGDFMZWLSFZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C4H6O2/c1-7(8(10)11)5-4-6-9(2)3;1-3(2)4(5)6/h5H,4,6H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6).
What are the key properties of 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid?
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 161495453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).