ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate

C11H21INO2- — CID 163900618

IUPACethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(NC)[I-]C(C)C
InChIInChI=1S/C11H21INO2/c1-6-15-11(14)9(4)7-10(13-5)12-8(2)3/h7-8,10,13H,6H2,1-5H3/q-1/b9-7+
InChIKeyHZIOJWYPOOGEMK-VQHVLOKHSA-N
MW326.20 g/mol
LogP-1.46
Rot. Bonds6

About ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate

ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate (PubChem CID 163900618) has the molecular formula C11H21INO2- and a molecular weight of 326.20 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate
PubChem CID163900618
Molecular FormulaC11H21INO2-
Molecular Weight326.20 g/mol
Exact Mass326.06
IUPAC Nameethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(NC)[I-]C(C)C
InChIInChI=1S/C11H21INO2/c1-6-15-11(14)9(4)7-10(13-5)12-8(2)3/h7-8,10,13H,6H2,1-5H3/q-1/b9-7+
InChIKeyHZIOJWYPOOGEMK-VQHVLOKHSA-N
XLogP-1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
CID 138108121
ethyl 2-methyl-4-(methylamino)hex-2-enoate
CID 173010838
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
CID 171480672
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate (CID 163900618) is ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate is CCOC(=O)/C(C)=C/C(NC)[I-]C(C)C.
What is the InChIKey of ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate?
The InChIKey is HZIOJWYPOOGEMK-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H21INO2/c1-6-15-11(14)9(4)7-10(13-5)12-8(2)3/h7-8,10,13H,6H2,1-5H3/q-1/b9-7+.
What are the key properties of ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate?
ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate has a molecular weight of 326.20 g/mol, XLogP of -1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate is sourced from PubChem (CID 163900618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).