2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid

C8H13NO4 — CID 175056230

IUPAC2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
SMILESCC(C)C=C(CC(=O)ON)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)3-6(8(11)12)4-7(10)13-9/h3,5H,4,9H2,1-2H3,(H,11,12)
InChIKeyQTEMIACGTMNJGR-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.46
Rot. Bonds4

About 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid

2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid (PubChem CID 175056230) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
PubChem CID175056230
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
SMILESCC(C)C=C(CC(=O)ON)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)3-6(8(11)12)4-7(10)13-9/h3,5H,4,9H2,1-2H3,(H,11,12)
InChIKeyQTEMIACGTMNJGR-UHFFFAOYSA-N
XLogP0.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
CID 141341490
amino 2-(propan-2-ylamino)acetate
CID 118670868
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804271
(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
CID 140698683
amino 5-methylhexanoate
CID 18970778
methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
amino 6-methylheptanoate
CID 54422100
3,5-dimethylhex-3-enamide
CID 76566666
methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
CID 89322199

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid?
The IUPAC name of 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid (CID 175056230) is 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid?
The canonical SMILES for 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid is CC(C)C=C(CC(=O)ON)C(=O)O.
What is the InChIKey of 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid?
The InChIKey is QTEMIACGTMNJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)3-6(8(11)12)4-7(10)13-9/h3,5H,4,9H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid?
2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 175056230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).