3-methylcyclohexane-1,2-dione

C7H10O2 — CID 3321360

IUPAC3-methylcyclohexane-1,2-dione
SMILESCC1CCCC(=O)C1=O
InChIInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChIKeyJDXJKLGWPNXSHL-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.94
Rot. Bonds

About 3-methylcyclohexane-1,2-dione

3-methylcyclohexane-1,2-dione (PubChem CID 3321360) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-methylcyclohexane-1,2-dione.

Molecular Properties

Compound Name3-methylcyclohexane-1,2-dione
PubChem CID3321360
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name3-methylcyclohexane-1,2-dione
SMILESCC1CCCC(=O)C1=O
InChIInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChIKeyJDXJKLGWPNXSHL-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.94
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'}

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Related Compounds

2-Methylcyclohexanone
CID 11419
3-Methylcyclohexanone
CID 11567
4-Methylcyclohexanone
CID 11525
4-Propylcyclohexanone
CID 142482
2-Acetylcyclopentanone
CID 98471
3,5,5-Trimethyl-1,2-cyclohexanedione
CID 93772
2-Methyl-1,3-cyclohexanedione
CID 70945
2,6-Dimethylcyclohexanone
CID 17780
Cyclohexyl methyl ketone
CID 13207
3,5-Dimethylcyclohexanone
CID 137544
2-Ethylcyclohexanone
CID 20474
2-Ethylcyclopentan-1-one
CID 92991

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexane-1,2-dione?
The IUPAC name of 3-methylcyclohexane-1,2-dione (CID 3321360) is 3-methylcyclohexane-1,2-dione.
What is the SMILES notation for 3-methylcyclohexane-1,2-dione?
The canonical SMILES for 3-methylcyclohexane-1,2-dione is CC1CCCC(=O)C1=O.
What is the InChIKey of 3-methylcyclohexane-1,2-dione?
The InChIKey is JDXJKLGWPNXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3.
What are the key properties of 3-methylcyclohexane-1,2-dione?
3-methylcyclohexane-1,2-dione has a molecular weight of 126.16 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexane-1,2-dione is sourced from PubChem (CID 3321360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).