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

C17H22O2 — CID 642530

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKeyVDDALGSXMJYSIM-MDWZMJQESA-N
MW258.36 g/mol
LogP4.09
Rot. Bonds5

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 642530) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID642530
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKeyVDDALGSXMJYSIM-MDWZMJQESA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.09
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]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 642530) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC1=CC(=O)C=C(C)C1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VDDALGSXMJYSIM-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 258.36 g/mol, XLogP of 4.09, 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]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 642530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).