4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione

C10H14O2 — CID 54089186

IUPAC4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
SMILESC=C(C)CC1C(=O)CC(=O)C1C
InChIInChI=1S/C10H14O2/c1-6(2)4-8-7(3)9(11)5-10(8)12/h7-8H,1,4-5H2,2-3H3
InChIKeyMSQNJLPTUSOKEZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds2

About 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione

4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione (PubChem CID 54089186) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
PubChem CID54089186
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
SMILESC=C(C)CC1C(=O)CC(=O)C1C
InChIInChI=1S/C10H14O2/c1-6(2)4-8-7(3)9(11)5-10(8)12/h7-8H,1,4-5H2,2-3H3
InChIKeyMSQNJLPTUSOKEZ-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione?
The IUPAC name of 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione (CID 54089186) is 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione is C=C(C)CC1C(=O)CC(=O)C1C.
What is the InChIKey of 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione?
The InChIKey is MSQNJLPTUSOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)4-8-7(3)9(11)5-10(8)12/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione?
4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione has a molecular weight of 166.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione is sourced from PubChem (CID 54089186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).