2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione

C16H20O2 — CID 5281739

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=CC(=O)C=CC1=O
InChIInChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+
InChIKeyGAJSCEURGWVNBZ-NTUHNPAUSA-N
MW244.33 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione

2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5281739) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5281739
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=CC(=O)C=CC1=O
InChIInChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+
InChIKeyGAJSCEURGWVNBZ-NTUHNPAUSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione (CID 5281739) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GAJSCEURGWVNBZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 244.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5281739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).