2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate

C12H23NO2 — CID 126513951

IUPAC2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCC(C)C(C)(C)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)12(3,4)15-11(14)8-7-9-13(5)6/h7-8,10H,9H2,1-6H3/b8-7+
InChIKeyJLOZQXGOMRLFFU-BQYQJAHWSA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds5

About 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate

2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate (PubChem CID 126513951) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
PubChem CID126513951
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCC(C)C(C)(C)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)12(3,4)15-11(14)8-7-9-13(5)6/h7-8,10H,9H2,1-6H3/b8-7+
InChIKeyJLOZQXGOMRLFFU-BQYQJAHWSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
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

propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 167315528
tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
CID 172553702
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
CID 159888190
bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
CID 88826242
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
2-hydroxy-2-pent-2-enoyloxypropanoic acid
CID 151899830
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The IUPAC name of 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate (CID 126513951) is 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The canonical SMILES for 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate is CC(C)C(C)(C)OC(=O)/C=C/CN(C)C.
What is the InChIKey of 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The InChIKey is JLOZQXGOMRLFFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)12(3,4)15-11(14)8-7-9-13(5)6/h7-8,10H,9H2,1-6H3/b8-7+.
What are the key properties of 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate?
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 126513951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).