2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione

C21H25NO2 — CID 14277762

IUPAC2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC/C=C(/C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H25NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-13H,5-8H2,1-4H3/b18-11+
InChIKeyJZIIVQLOHITIQA-WOJGMQOQSA-N
MW323.44 g/mol
LogP4.85
Rot. Bonds6

About 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 14277762) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID14277762
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC/C=C(/C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H25NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-13H,5-8H2,1-4H3/b18-11+
InChIKeyJZIIVQLOHITIQA-WOJGMQOQSA-N
XLogP4.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione (CID 14277762) is 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione is CCCCC/C=C(/C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1.
What is the InChIKey of 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JZIIVQLOHITIQA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H25NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-13H,5-8H2,1-4H3/b18-11+.
What are the key properties of 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 323.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(E)-1-pyridin-3-ylhept-1-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).