2-cyclopentylcyclohexa-2,5-diene-1,4-dione

C11H12O2 — CID 57303200

IUPAC2-cyclopentylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCCC2)=C1
InChIInChI=1S/C11H12O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyPJCSMJIVMXDABQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.81
Rot. Bonds1

About 2-cyclopentylcyclohexa-2,5-diene-1,4-dione

2-cyclopentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 57303200) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-cyclopentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-cyclopentylcyclohexa-2,5-diene-1,4-dione
PubChem CID57303200
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-cyclopentylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCCC2)=C1
InChIInChI=1S/C11H12O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyPJCSMJIVMXDABQ-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.81
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-cyclopentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-cyclopentylcyclohexa-2,5-diene-1,4-dione (CID 57303200) is 2-cyclopentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-cyclopentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-cyclopentylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C2CCCC2)=C1.
What is the InChIKey of 2-cyclopentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PJCSMJIVMXDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8H,1-4H2.
What are the key properties of 2-cyclopentylcyclohexa-2,5-diene-1,4-dione?
2-cyclopentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 176.22 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57303200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).