3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane

C22H38N2O8 — CID 167603539

IUPAC3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
SMILESC=C1CCCOC1=O.CCCC(C)(CC1CCCOC1=O)[N+](=O)[O-].CCCC(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4.C6H8O2.C5H11NO2/c1-3-6-11(2,12(14)15)8-9-5-4-7-16-10(9)13;1-5-3-2-4-8-6(5)7;1-3-4-5(2)6(7)8/h9H,3-8H2,1-2H3;1-4H2;5H,3-4H2,1-2H3
InChIKeyKBLBRQPQQSSSNU-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.50
Rot. Bonds8

About 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane

3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane (PubChem CID 167603539) has the molecular formula C22H38N2O8 and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane.

Molecular Properties

Compound Name3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
PubChem CID167603539
Molecular FormulaC22H38N2O8
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Name3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
SMILESC=C1CCCOC1=O.CCCC(C)(CC1CCCOC1=O)[N+](=O)[O-].CCCC(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4.C6H8O2.C5H11NO2/c1-3-6-11(2,12(14)15)8-9-5-4-7-16-10(9)13;1-5-3-2-4-8-6(5)7;1-3-4-5(2)6(7)8/h9H,3-8H2,1-2H3;1-4H2;5H,3-4H2,1-2H3
InChIKeyKBLBRQPQQSSSNU-UHFFFAOYSA-N
XLogP4.50
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.50
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

Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
[8-Methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium
CID 147950066
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
CID 159583476
3-Methylideneoxan-2-one;3-[3,3,3-trideuterio-2-nitro-2-(trideuteriomethyl)propyl]oxan-2-one
CID 160202494
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
CID 160202495
Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
6-Methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
CID 161354698
Methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
CID 162731056

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane?
The IUPAC name of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane (CID 167603539) is 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane.
What is the SMILES notation for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane?
The canonical SMILES for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane is C=C1CCCOC1=O.CCCC(C)(CC1CCCOC1=O)[N+](=O)[O-].CCCC(C)[N+](=O)[O-].
What is the InChIKey of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane?
The InChIKey is KBLBRQPQQSSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C6H8O2.C5H11NO2/c1-3-6-11(2,12(14)15)8-9-5-4-7-16-10(9)13;1-5-3-2-4-8-6(5)7;1-3-4-5(2)6(7)8/h9H,3-8H2,1-2H3;1-4H2;5H,3-4H2,1-2H3.
What are the key properties of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane?
3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane has a molecular weight of 458.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane is sourced from PubChem (CID 167603539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).