benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid

C19H36N2O6 — CID 159988231

IUPACbenzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid
SMILESCC.CC.CC.CNOCC(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1
InChIInChI=1S/C7H12N2O6.C6H6.3C2H6/c1-8-4(10)7(5(11)12,6(13)14)3-15-9-2;1-2-4-6-5-3-1;3*1-2/h9H,3H2,1-2H3,(H,8,10)(H,11,12)(H,13,14);1-6H;3*1-2H3
InChIKeyOGPLYYUMJKGGPF-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.80
Rot. Bonds6

About benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid

benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid (PubChem CID 159988231) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid.

Molecular Properties

Compound Namebenzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid
PubChem CID159988231
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Namebenzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid
SMILESCC.CC.CC.CNOCC(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1
InChIInChI=1S/C7H12N2O6.C6H6.3C2H6/c1-8-4(10)7(5(11)12,6(13)14)3-15-9-2;1-2-4-6-5-3-1;3*1-2/h9H,3H2,1-2H3,(H,8,10)(H,11,12)(H,13,14);1-6H;3*1-2H3
InChIKeyOGPLYYUMJKGGPF-UHFFFAOYSA-N
XLogP2.80
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid?
The IUPAC name of benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid (CID 159988231) is benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid.
What is the SMILES notation for benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid?
The canonical SMILES for benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid is CC.CC.CC.CNOCC(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1.
What is the InChIKey of benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid?
The InChIKey is OGPLYYUMJKGGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O6.C6H6.3C2H6/c1-8-4(10)7(5(11)12,6(13)14)3-15-9-2;1-2-4-6-5-3-1;3*1-2/h9H,3H2,1-2H3,(H,8,10)(H,11,12)(H,13,14);1-6H;3*1-2H3.
What are the key properties of benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid?
benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid has a molecular weight of 388.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;2-(methylaminooxymethyl)-2-(methylcarbamoyl)propanedioic acid is sourced from PubChem (CID 159988231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).