cyclohexane-1,4-dione

C6H8O2 — CID 12511

IUPACcyclohexane-1,4-dione
SMILESO=C1CCC(=O)CC1
InChIInChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChIKeyDCZFGQYXRKMVFG-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.70
Rot. Bonds

About cyclohexane-1,4-dione

cyclohexane-1,4-dione (PubChem CID 12511) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is cyclohexane-1,4-dione.

Molecular Properties

Compound Namecyclohexane-1,4-dione
PubChem CID12511
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namecyclohexane-1,4-dione
SMILESO=C1CCC(=O)CC1
InChIInChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChIKeyDCZFGQYXRKMVFG-UHFFFAOYSA-N
XLogP0.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexanone
CID 7967
1,3-Cyclohexanedione
CID 10434
1,2-Cyclohexanedione
CID 13006
2,5-Heptanedione
CID 15559
(2R)-2-fluorocyclohexan-1-one
CID 643117
2-Fluorocyclohexanone
CID 11829404
(2H10)Cyclohexanone
CID 12998629
Cyclohexanone-2,2,6,6-d4
CID 12998634
4-Fluorocyclohexan-1-one
CID 11999997
(2S)-2-Fluorocyclohexan-1-one
CID 42552906
(1-~13~C)Cyclohexanone
CID 12998639
Cyclohexanone--formaldehyde (1/1)
CID 168266

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dione?
The IUPAC name of cyclohexane-1,4-dione (CID 12511) is cyclohexane-1,4-dione.
What is the SMILES notation for cyclohexane-1,4-dione?
The canonical SMILES for cyclohexane-1,4-dione is O=C1CCC(=O)CC1.
What is the InChIKey of cyclohexane-1,4-dione?
The InChIKey is DCZFGQYXRKMVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2.
What are the key properties of cyclohexane-1,4-dione?
cyclohexane-1,4-dione has a molecular weight of 112.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dione is sourced from PubChem (CID 12511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).