ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane

C22H42N2O8 — CID 158227579

IUPACethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane
SMILESC=C(C(=O)OCC)C(C)C.CC(C)[N+](=O)[O-].CCOC(=O)C(CC(C)(C)[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H21NO4.C8H14O2.C3H7NO2/c1-6-16-10(13)9(8(2)3)7-11(4,5)12(14)15;1-5-10-8(9)7(4)6(2)3;1-3(2)4(5)6/h8-9H,6-7H2,1-5H3;6H,4-5H2,1-3H3;3H,1-2H3
InChIKeyGDZHBWQNVWRPOL-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.70
Rot. Bonds10

About ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane

ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane (PubChem CID 158227579) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane.

Molecular Properties

Compound Nameethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane
PubChem CID158227579
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Nameethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane
SMILESC=C(C(=O)OCC)C(C)C.CC(C)[N+](=O)[O-].CCOC(=O)C(CC(C)(C)[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H21NO4.C8H14O2.C3H7NO2/c1-6-16-10(13)9(8(2)3)7-11(4,5)12(14)15;1-5-10-8(9)7(4)6(2)3;1-3(2)4(5)6/h8-9H,6-7H2,1-5H3;6H,4-5H2,1-3H3;3H,1-2H3
InChIKeyGDZHBWQNVWRPOL-UHFFFAOYSA-N
XLogP4.70
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.70
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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Related Compounds

Methane;methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
CID 157238590
Methyl 2-ethyl-4-methyl-4-nitropentanoate;methyl 2-methylidenebutanoate;2-nitropropane
CID 157754176
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
CID 159583476
Methyl 2,4-dimethyl-4-nitropentanoate;methyl 2-methylprop-2-enoate;2-nitropropane
CID 160929866
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
CID 161341396
3-Methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane
CID 167611440

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane?
The IUPAC name of ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane (CID 158227579) is ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane.
What is the SMILES notation for ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane?
The canonical SMILES for ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane is C=C(C(=O)OCC)C(C)C.CC(C)[N+](=O)[O-].CCOC(=O)C(CC(C)(C)[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane?
The InChIKey is GDZHBWQNVWRPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.C8H14O2.C3H7NO2/c1-6-16-10(13)9(8(2)3)7-11(4,5)12(14)15;1-5-10-8(9)7(4)6(2)3;1-3(2)4(5)6/h8-9H,6-7H2,1-5H3;6H,4-5H2,1-3H3;3H,1-2H3.
What are the key properties of ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane?
ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane has a molecular weight of 462.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane is sourced from PubChem (CID 158227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).