1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione

C17H25NO2 — CID 6377360

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)CC(C)=C(C)C1=O
InChIInChI=1S/C17H25NO2/c1-12(2)7-6-8-13(3)9-10-18-16(19)11-14(4)15(5)17(18)20/h7,9H,6,8,10-11H2,1-5H3/b13-9+
InChIKeyOSYQTHNAVUUATA-UKTHLTGXSA-N
MW275.39 g/mol
LogP3.77
Rot. Bonds5

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione (PubChem CID 6377360) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione
PubChem CID6377360
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)CC(C)=C(C)C1=O
InChIInChI=1S/C17H25NO2/c1-12(2)7-6-8-13(3)9-10-18-16(19)11-14(4)15(5)17(18)20/h7,9H,6,8,10-11H2,1-5H3/b13-9+
InChIKeyOSYQTHNAVUUATA-UKTHLTGXSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione (CID 6377360) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione is CC(C)=CCC/C(C)=C/CN1C(=O)CC(C)=C(C)C1=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione?
The InChIKey is OSYQTHNAVUUATA-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)7-6-8-13(3)9-10-18-16(19)11-14(4)15(5)17(18)20/h7,9H,6,8,10-11H2,1-5H3/b13-9+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione has a molecular weight of 275.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 6377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).