4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate

C10H21NO6S — CID 173395167

IUPAC4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
SMILESCC(=CC(C)N(C)C)C(=O)O.COS(=O)(=O)OC
InChIInChI=1S/C8H15NO2.C2H6O4S/c1-6(8(10)11)5-7(2)9(3)4;1-5-7(3,4)6-2/h5,7H,1-4H3,(H,10,11);1-2H3
InChIKeyZCGJQVVZCTYNOO-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.49
Rot. Bonds5

About 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate

4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate (PubChem CID 173395167) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate.

Molecular Properties

Compound Name4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
PubChem CID173395167
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Name4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
SMILESCC(=CC(C)N(C)C)C(=O)O.COS(=O)(=O)OC
InChIInChI=1S/C8H15NO2.C2H6O4S/c1-6(8(10)11)5-7(2)9(3)4;1-5-7(3,4)6-2/h5,7H,1-4H3,(H,10,11);1-2H3
InChIKeyZCGJQVVZCTYNOO-UHFFFAOYSA-N
XLogP0.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid
CID 66617517
dimethyl sulfate;propan-2-one
CID 23134895
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
CID 173009855
bis(N,N-dimethylmethanamine);dimethyl sulfate;sulfuric acid
CID 174527843
dimethyl carbonate;dimethyl sulfate;methane
CID 159747638
(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate
CID 142632271
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
butanedioic acid;dimethyl sulfate
CID 159716161
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate?
The IUPAC name of 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate (CID 173395167) is 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate.
What is the SMILES notation for 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate?
The canonical SMILES for 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate is CC(=CC(C)N(C)C)C(=O)O.COS(=O)(=O)OC.
What is the InChIKey of 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate?
The InChIKey is ZCGJQVVZCTYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C2H6O4S/c1-6(8(10)11)5-7(2)9(3)4;1-5-7(3,4)6-2/h5,7H,1-4H3,(H,10,11);1-2H3.
What are the key properties of 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate?
4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate has a molecular weight of 283.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate is sourced from PubChem (CID 173395167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).