2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C13H12O2 — CID 101232705

IUPAC2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2C=CC=C2)=C(C)C1=O
InChIInChI=1S/C13H12O2/c1-8-7-11(14)12(9(2)13(8)15)10-5-3-4-6-10/h3-7,10H,1-2H3
InChIKeyOLKWZBHQWBLUOQ-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.14
Rot. Bonds1

About 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 101232705) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID101232705
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2C=CC=C2)=C(C)C1=O
InChIInChI=1S/C13H12O2/c1-8-7-11(14)12(9(2)13(8)15)10-5-3-4-6-10/h3-7,10H,1-2H3
InChIKeyOLKWZBHQWBLUOQ-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.14
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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Related Compounds

2-cyclopenta-2,4-dien-1-yl-5-methyl-3-propan-2-yloxycyclohexa-2,5-diene-1,4-dione
CID 101232704
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
CID 102426757
2-(1,1,2,2,3,3,3-heptafluoropropyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15194724
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
CID 158855611
2-methylnaphthalene-1,4-dione
CID 102070817
3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 138983622
2-cyclopenta-2,4-dien-1-yl-5-phenyl-3-propan-2-yloxycyclohexa-2,5-diene-1,4-dione
CID 101232707
2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 71109438
2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 166953242
3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione
CID 130026639
(4Z)-4-ethylidene-2-hydroxy-3,6-dimethylcyclohexa-2,5-dien-1-one
CID 177465196

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 101232705) is 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C2C=CC=C2)=C(C)C1=O.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OLKWZBHQWBLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-8-7-11(14)12(9(2)13(8)15)10-5-3-4-6-10/h3-7,10H,1-2H3.
What are the key properties of 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 200.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101232705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).