2-methylcyclopentane-1,3-dione

C6H8O2 — CID 13005

IUPAC2-methylcyclopentane-1,3-dione
SMILESCC1C(=O)CCC1=O
InChIInChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKeyHXZILEQYFQYQCE-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.55
Rot. Bonds

About 2-methylcyclopentane-1,3-dione

2-methylcyclopentane-1,3-dione (PubChem CID 13005) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methylcyclopentane-1,3-dione
PubChem CID13005
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylcyclopentane-1,3-dione
SMILESCC1C(=O)CCC1=O
InChIInChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKeyHXZILEQYFQYQCE-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-1,2-cyclopentanedione
CID 61634
3-Methyl-1,2-cyclopentanedione
CID 61209
3-Methylcyclopentanone
CID 15650
2-Methylcyclopentanone
CID 14265
2-Acetylcyclopentanone
CID 98471
2,4-Dimethylcyclopentanone
CID 136889
3-Methyl-1,2,4-cyclopentanetrione
CID 20594
Cyclopentyl methyl ketone
CID 22326
2-Ethylcyclopentan-1-one
CID 92991
2,5-Dimethylcyclopentan-1-one
CID 96826
2-Acetyl-1,3-cyclopentanedione
CID 336473
3-Ethylcyclopentan-1-one
CID 139121

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclopentane-1,3-dione?
The IUPAC name of 2-methylcyclopentane-1,3-dione (CID 13005) is 2-methylcyclopentane-1,3-dione.
What is the SMILES notation for 2-methylcyclopentane-1,3-dione?
The canonical SMILES for 2-methylcyclopentane-1,3-dione is CC1C(=O)CCC1=O.
What is the InChIKey of 2-methylcyclopentane-1,3-dione?
The InChIKey is HXZILEQYFQYQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3.
What are the key properties of 2-methylcyclopentane-1,3-dione?
2-methylcyclopentane-1,3-dione has a molecular weight of 112.13 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopentane-1,3-dione is sourced from PubChem (CID 13005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).