(E)-4-(diethylamino)-2-methylbut-2-enoic acid

C9H17NO2 — CID 6365949

IUPAC(E)-4-(diethylamino)-2-methylbut-2-enoic acid
SMILESCCN(CC)C/C=C(\C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)7-6-8(3)9(11)12/h6H,4-5,7H2,1-3H3,(H,11,12)/b8-6+
InChIKeyRKCYYKCHYZJRKP-SOFGYWHQSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds5

About (E)-4-(diethylamino)-2-methylbut-2-enoic acid

(E)-4-(diethylamino)-2-methylbut-2-enoic acid (PubChem CID 6365949) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-(diethylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(diethylamino)-2-methylbut-2-enoic acid
PubChem CID6365949
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-4-(diethylamino)-2-methylbut-2-enoic acid
SMILESCCN(CC)C/C=C(\C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)7-6-8(3)9(11)12/h6H,4-5,7H2,1-3H3,(H,11,12)/b8-6+
InChIKeyRKCYYKCHYZJRKP-SOFGYWHQSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
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

1-Methyl-2,5-dihydropyrrole-3-carboxylic acid
CID 15125940
dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride
CID 170853255
(Diethylamino)ethyl methacrylic acid
CID 54133229
Dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enoic acid;chloride
CID 174976589
4-(Diethylamino)-2-methylbut-2-enoic acid
CID 3019756
4-(Ethyl(methyl)amino)but-2-enoic acid
CID 62343925
N,N-dimethylcitraconamic acid
CID 129806416
2-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77074141
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoic acid
CID 77074853
2-Methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77074860
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77075064
2-Methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77076555

Frequently Asked Questions

What is the IUPAC name of (E)-4-(diethylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(diethylamino)-2-methylbut-2-enoic acid (CID 6365949) is (E)-4-(diethylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(diethylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(diethylamino)-2-methylbut-2-enoic acid is CCN(CC)C/C=C(\C)C(=O)O.
What is the InChIKey of (E)-4-(diethylamino)-2-methylbut-2-enoic acid?
The InChIKey is RKCYYKCHYZJRKP-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-10(5-2)7-6-8(3)9(11)12/h6H,4-5,7H2,1-3H3,(H,11,12)/b8-6+.
What are the key properties of (E)-4-(diethylamino)-2-methylbut-2-enoic acid?
(E)-4-(diethylamino)-2-methylbut-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 6365949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).