3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione

C17H19NO5 — CID 5293559

IUPAC3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione
SMILESCC1(C)C(=O)OC(/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O
InChIInChI=1S/C17H19NO5/c1-16(2)13(23-15(20)17(3,4)14(16)19)9-8-11-6-5-7-12(10-11)18(21)22/h5-10,13H,1-4H3/b9-8+
InChIKeyFFGXYKSRDSNOTB-CMDGGOBGSA-N
MW317.34 g/mol
LogP3.15
Rot. Bonds3

About 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione

3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione (PubChem CID 5293559) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione
PubChem CID5293559
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione
SMILESCC1(C)C(=O)OC(/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O
InChIInChI=1S/C17H19NO5/c1-16(2)13(23-15(20)17(3,4)14(16)19)9-8-11-6-5-7-12(10-11)18(21)22/h5-10,13H,1-4H3/b9-8+
InChIKeyFFGXYKSRDSNOTB-CMDGGOBGSA-N
XLogP3.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.15
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 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione (CID 5293559) is 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione is CC1(C)C(=O)OC(/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione?
The InChIKey is FFGXYKSRDSNOTB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO5/c1-16(2)13(23-15(20)17(3,4)14(16)19)9-8-11-6-5-7-12(10-11)18(21)22/h5-10,13H,1-4H3/b9-8+.
What are the key properties of 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione?
3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-[(E)-2-(3-nitrophenyl)ethenyl]oxane-2,4-dione is sourced from PubChem (CID 5293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).