6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one

C17H27NO6 — CID 161354698

IUPAC6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESC=C1CCC(C)OC1=O.CC1CCC(CC(C)(C)[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C10H17NO4.C7H10O2/c1-7-4-5-8(9(12)15-7)6-10(2,3)11(13)14;1-5-3-4-6(2)9-7(5)8/h7-8H,4-6H2,1-3H3;6H,1,3-4H2,2H3
InChIKeyVOJPFSTWJSNEFJ-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.04
Rot. Bonds3

About 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one

6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one (PubChem CID 161354698) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one.

Molecular Properties

Compound Name6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
PubChem CID161354698
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESC=C1CCC(C)OC1=O.CC1CCC(CC(C)(C)[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C10H17NO4.C7H10O2/c1-7-4-5-8(9(12)15-7)6-10(2,3)11(13)14;1-5-3-4-6(2)9-7(5)8/h7-8H,4-6H2,1-3H3;6H,1,3-4H2,2H3
InChIKeyVOJPFSTWJSNEFJ-UHFFFAOYSA-N
XLogP3.04
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.04
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-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
Methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
CID 162731056
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 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one?
The IUPAC name of 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one (CID 161354698) is 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one.
What is the SMILES notation for 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one?
The canonical SMILES for 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one is C=C1CCC(C)OC1=O.CC1CCC(CC(C)(C)[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one?
The InChIKey is VOJPFSTWJSNEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.C7H10O2/c1-7-4-5-8(9(12)15-7)6-10(2,3)11(13)14;1-5-3-4-6(2)9-7(5)8/h7-8H,4-6H2,1-3H3;6H,1,3-4H2,2H3.
What are the key properties of 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one?
6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one has a molecular weight of 341.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one is sourced from PubChem (CID 161354698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).