methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one

C16H27NO6 — CID 162731056

IUPACmethane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESC.C=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4.C6H8O2.CH4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;/h7H,3-6H2,1-2H3;1-4H2;1H4
InChIKeyVWIBXWONZXPUNR-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.90
Rot. Bonds3

About methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one

methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one (PubChem CID 162731056) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one.

Molecular Properties

Compound Namemethane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
PubChem CID162731056
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Namemethane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESC.C=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4.C6H8O2.CH4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;/h7H,3-6H2,1-2H3;1-4H2;1H4
InChIKeyVWIBXWONZXPUNR-UHFFFAOYSA-N
XLogP2.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-Methylideneoxan-2-one;3-(2-nitroethyl)oxan-2-one
CID 157906320
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
6-Methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
CID 161354698
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
CID 167603539

Frequently Asked Questions

What is the IUPAC name of methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one?
The IUPAC name of methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one (CID 162731056) is methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one.
What is the SMILES notation for methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one?
The canonical SMILES for methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one is C.C=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-].
What is the InChIKey of methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one?
The InChIKey is VWIBXWONZXPUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C6H8O2.CH4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;/h7H,3-6H2,1-2H3;1-4H2;1H4.
What are the key properties of methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one?
methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one has a molecular weight of 329.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one is sourced from PubChem (CID 162731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).