4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione

C11H14O2 — CID 138747870

IUPAC4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCCCC(C)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H14O2/c1-3-4-8(2)9-5-6-10(12)11(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyCTXJNSXXFPOQMK-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.06
Rot. Bonds3

About 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione

4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 138747870) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID138747870
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCCCC(C)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H14O2/c1-3-4-8(2)9-5-6-10(12)11(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyCTXJNSXXFPOQMK-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 138748446
2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione
CID 135291336
cyclohexa-3,5-diene-1,2-dione;heptan-4-amine
CID 175116281
cyclohexa-3,5-diene-1,2-dione;hexan-3-amine
CID 175120215
4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one
CID 45096289
4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 22448410
2-pentan-2-ylcyclopenta-1,3-diene;zirconium;dihydrochloride
CID 174501530
pentan-2-ylbenzene
CID 17627
4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
CID 91664831
1-ethyl-2-[(2S)-pentan-2-yl]benzene
CID 144927407
2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 142779701
(5-pentan-2-yl-1,2-oxazol-3-yl)methanol
CID 170283144

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione (CID 138747870) is 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione is CCCC(C)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is CTXJNSXXFPOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-8(2)9-5-6-10(12)11(13)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione?
4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 178.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 138747870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).