2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione

C13H18O2 — CID 135291336

IUPAC2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-3-4-10(2)5-6-11-9-12(14)7-8-13(11)15/h7-10H,3-6H2,1-2H3
InChIKeyXSJBBPQWLMXBAY-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.84
Rot. Bonds5

About 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione

2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 135291336) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID135291336
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-3-4-10(2)5-6-11-9-12(14)7-8-13(11)15/h7-10H,3-6H2,1-2H3
InChIKeyXSJBBPQWLMXBAY-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione (CID 135291336) is 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione is CCCC(C)CCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XSJBBPQWLMXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-10(2)5-6-11-9-12(14)7-8-13(11)15/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione?
2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135291336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).