3-methylidenecyclohexane-1,2-dione

C7H8O2 — CID 56625987

IUPAC3-methylidenecyclohexane-1,2-dione
SMILESC=C1CCCC(=O)C1=O
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h1-4H2
InChIKeyLNIAUNYMMUWNPB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.86
Rot. Bonds

About 3-methylidenecyclohexane-1,2-dione

3-methylidenecyclohexane-1,2-dione (PubChem CID 56625987) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-methylidenecyclohexane-1,2-dione.

Molecular Properties

Compound Name3-methylidenecyclohexane-1,2-dione
PubChem CID56625987
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-methylidenecyclohexane-1,2-dione
SMILESC=C1CCCC(=O)C1=O
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h1-4H2
InChIKeyLNIAUNYMMUWNPB-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenecyclohexane-1,2-dione?
The IUPAC name of 3-methylidenecyclohexane-1,2-dione (CID 56625987) is 3-methylidenecyclohexane-1,2-dione.
What is the SMILES notation for 3-methylidenecyclohexane-1,2-dione?
The canonical SMILES for 3-methylidenecyclohexane-1,2-dione is C=C1CCCC(=O)C1=O.
What is the InChIKey of 3-methylidenecyclohexane-1,2-dione?
The InChIKey is LNIAUNYMMUWNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h1-4H2.
What are the key properties of 3-methylidenecyclohexane-1,2-dione?
3-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 3-methylidenecyclohexane-1,2-dione is sourced from PubChem (CID 56625987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).