5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione

C15H17NO5 — CID 3142960

IUPAC5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c1-4-11-12(21-14(18)15(2,3)13(11)17)9-5-7-10(8-6-9)16(19)20/h5-8,11-12H,4H2,1-3H3
InChIKeyLCBGEFYZUIYPGO-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.81
Rot. Bonds3

About 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione

5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione (PubChem CID 3142960) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione
PubChem CID3142960
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c1-4-11-12(21-14(18)15(2,3)13(11)17)9-5-7-10(8-6-9)16(19)20/h5-8,11-12H,4H2,1-3H3
InChIKeyLCBGEFYZUIYPGO-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The IUPAC name of 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione (CID 3142960) is 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The canonical SMILES for 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione is CCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The InChIKey is LCBGEFYZUIYPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-11-12(21-14(18)15(2,3)13(11)17)9-5-7-10(8-6-9)16(19)20/h5-8,11-12H,4H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione has a molecular weight of 291.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-6-(4-nitrophenyl)oxane-2,4-dione is sourced from PubChem (CID 3142960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).