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

C16H30N2O8 — CID 160929866

IUPACmethyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
SMILESC=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/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
InChIKeySTCUREQPLURPDI-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.65
Rot. Bonds6

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

methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane (PubChem CID 160929866) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
PubChem CID160929866
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Namemethyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
SMILESC=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/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
InChIKeySTCUREQPLURPDI-UHFFFAOYSA-N
XLogP2.65
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.65
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 methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The IUPAC name of methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane (CID 160929866) is methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane.
What is the SMILES notation for methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The canonical SMILES for methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane is 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 methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
The InChIKey is STCUREQPLURPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.C5H8O2.C3H7NO2/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.
What are the key properties of methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane?
methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane has a molecular weight of 378.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane is sourced from PubChem (CID 160929866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).