4-methylidenecyclohexane-1,2-dione

C7H8O2 — CID 57139524

IUPAC4-methylidenecyclohexane-1,2-dione
SMILESC=C1CCC(=O)C(=O)C1
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h1-4H2
InChIKeyFMUMQGVUSPKDCC-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.86
Rot. Bonds

About 4-methylidenecyclohexane-1,2-dione

4-methylidenecyclohexane-1,2-dione (PubChem CID 57139524) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-methylidenecyclohexane-1,2-dione.

Molecular Properties

Compound Name4-methylidenecyclohexane-1,2-dione
PubChem CID57139524
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4-methylidenecyclohexane-1,2-dione
SMILESC=C1CCC(=O)C(=O)C1
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h1-4H2
InChIKeyFMUMQGVUSPKDCC-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-5-hexen-2-one
CID 228604
4-Methylidenecyclohexan-1-one
CID 573489
Cyclohexanone, methylene-
CID 11480415
2-(Oxomethylidene)cyclohexan-1-one
CID 14897183
2,6-Dimethylene-cyclohexanone
CID 15932758
3-Methylidenecyclohexan-1-one
CID 21133548
(Z)-(2-oxocyclohexylidene)methanolate
CID 21795911
2-Fluoro-4-methylidenecyclohexan-1-one
CID 161732149
2-Ethenylidenecyclohexan-1-one
CID 12860092
Methylenecyclohex-anedione
CID 56625987
2-(2-Oxoethenylidene)cyclohexan-1-one
CID 91484280
4-(Bromomethylidene) cyclohexanone
CID 102491323

Frequently Asked Questions

What is the IUPAC name of 4-methylidenecyclohexane-1,2-dione?
The IUPAC name of 4-methylidenecyclohexane-1,2-dione (CID 57139524) is 4-methylidenecyclohexane-1,2-dione.
What is the SMILES notation for 4-methylidenecyclohexane-1,2-dione?
The canonical SMILES for 4-methylidenecyclohexane-1,2-dione is C=C1CCC(=O)C(=O)C1.
What is the InChIKey of 4-methylidenecyclohexane-1,2-dione?
The InChIKey is FMUMQGVUSPKDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h1-4H2.
What are the key properties of 4-methylidenecyclohexane-1,2-dione?
4-methylidenecyclohexane-1,2-dione has a molecular weight of 124.14 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenecyclohexane-1,2-dione is sourced from PubChem (CID 57139524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).