methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane

C17H34N2O8 — CID 157238590

IUPACmethane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
SMILESC.C=C(C)C(=O)OC.CC(C)[N+](=O)[O-].COC(=O)C(C)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4.C5H8O2.C3H7NO2.CH4/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-4(2)5(6)7-3;1-3(2)4(5)6;/h6H,5H2,1-4H3;1H2,2-3H3;3H,1-2H3;1H4
InChIKeyAUYAIVWUURGETC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.28
Rot. Bonds6

About methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane

methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane (PubChem CID 157238590) has the molecular formula C17H34N2O8 and a molecular weight of 394.47 g/mol. Its IUPAC name is methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane.

Molecular Properties

Compound Namemethane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
PubChem CID157238590
Molecular FormulaC17H34N2O8
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Namemethane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
SMILESC.C=C(C)C(=O)OC.CC(C)[N+](=O)[O-].COC(=O)C(C)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4.C5H8O2.C3H7NO2.CH4/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-4(2)5(6)7-3;1-3(2)4(5)6;/h6H,5H2,1-4H3;1H2,2-3H3;3H,1-2H3;1H4
InChIKeyAUYAIVWUURGETC-UHFFFAOYSA-N
XLogP3.28
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The IUPAC name of methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane (CID 157238590) is methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane.
What is the SMILES notation for methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The canonical SMILES for methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane is C.C=C(C)C(=O)OC.CC(C)[N+](=O)[O-].COC(=O)C(C)CC(C)(C)[N+](=O)[O-].
What is the InChIKey of methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The InChIKey is AUYAIVWUURGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.C5H8O2.C3H7NO2.CH4/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-4(2)5(6)7-3;1-3(2)4(5)6;/h6H,5H2,1-4H3;1H2,2-3H3;3H,1-2H3;1H4.
What are the key properties of methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane has a molecular weight of 394.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane is sourced from PubChem (CID 157238590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).