2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione

C11H14O2 — CID 10442255

IUPAC2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-9-7-10(12)8(2)6-11(9)13/h6-7H,3-5H2,1-2H3
InChIKeyIDQLSZDTCNWVED-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.20
Rot. Bonds3

About 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione

2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10442255) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10442255
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-9-7-10(12)8(2)6-11(9)13/h6-7H,3-5H2,1-2H3
InChIKeyIDQLSZDTCNWVED-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.20
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-butyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione (CID 10442255) is 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IDQLSZDTCNWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-5-9-7-10(12)8(2)6-11(9)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione?
2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 178.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10442255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).